bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

C92H120N20O10S3 — CID 160869360

IUPACbis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCNCC1)C2.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/2C31H42N6O3S.C30H36N8O4S/c2*1-19(2)40-27-18-24(22-12-15-32-16-13-22)21(5)17-26(27)35-31-36-29-23(9-8-14-33-29)30(37-31)34-25-10-6-7-11-28(25)41(38,39)20(3)4;1-17(2)42-25-13-19-16-38(20-9-11-31-12-10-20)29(39)21(19)14-24(25)34-30-35-27(22-15-32-37-28(22)36-30)33-23-7-5-6-8-26(23)43(40,41)18(3)4/h2*6-7,10-11,17-20,22,32H,8-9,12-16H2,1-5H3,(H3,33,34,35,36,37);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H3,32,33,34,35,36,37)
InChIKeySLOAVMKGCSXQGX-UHFFFAOYSA-N
MW1762.30 g/mol
LogP16.65
Rot. Bonds27

About bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (PubChem CID 160869360) has the molecular formula C92H120N20O10S3 and a molecular weight of 1762.30 g/mol. Its IUPAC name is bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Namebis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
PubChem CID160869360
Molecular FormulaC92H120N20O10S3
Molecular Weight1762.30 g/mol
Exact Mass1760.87
IUPAC Namebis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCNCC1)C2.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/2C31H42N6O3S.C30H36N8O4S/c2*1-19(2)40-27-18-24(22-12-15-32-16-13-22)21(5)17-26(27)35-31-36-29-23(9-8-14-33-29)30(37-31)34-25-10-6-7-11-28(25)41(38,39)20(3)4;1-17(2)42-25-13-19-16-38(20-9-11-31-12-10-20)29(39)21(19)14-24(25)34-30-35-27(22-15-32-37-28(22)36-30)33-23-7-5-6-8-26(23)43(40,41)18(3)4/h2*6-7,10-11,17-20,22,32H,8-9,12-16H2,1-5H3,(H3,33,34,35,36,37);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H3,32,33,34,35,36,37)
InChIKeySLOAVMKGCSXQGX-UHFFFAOYSA-N
XLogP16.65
TPSA388.77 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001762.30
LogP ≤ 516.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one with MolForge

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Related Compounds

[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 44467032
2-(dimethylamino)-1-(4-(5-isopropoxy-4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-methylphenyl)piperidin-1-yl)ethanone
CID 44467753
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 44468103
2-(dimethylamino)-1-[4-[5-methoxy-2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-1,1,1-trifluoro-3-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 160409256
3-(azetidin-1-yl)-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one;(2R)-3,3-difluoro-1-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]butan-2-ol;6-N-[4-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 161210929
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
CID 25159364
2-[1-(2-methoxyethyl)piperidin-4-yl]-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 25160007
2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 25160009
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 25160283
4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide
CID 25254744
[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 25254898
2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 59764483

Frequently Asked Questions

What is the IUPAC name of bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The IUPAC name of bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (CID 160869360) is bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.
What is the SMILES notation for bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The canonical SMILES for bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCNCC1)C2.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCCN3)c(OC(C)C)cc1C1CCNCC1.
What is the InChIKey of bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
The InChIKey is SLOAVMKGCSXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H42N6O3S.C30H36N8O4S/c2*1-19(2)40-27-18-24(22-12-15-32-16-13-22)21(5)17-26(27)35-31-36-29-23(9-8-14-33-29)30(37-31)34-25-10-6-7-11-28(25)41(38,39)20(3)4;1-17(2)42-25-13-19-16-38(20-9-11-31-12-10-20)29(39)21(19)14-24(25)34-30-35-27(22-15-32-37-28(22)36-30)33-23-7-5-6-8-26(23)43(40,41)18(3)4/h2*6-7,10-11,17-20,22,32H,8-9,12-16H2,1-5H3,(H3,33,34,35,36,37);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H3,32,33,34,35,36,37).
What are the key properties of bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?
bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one has a molecular weight of 1762.30 g/mol, XLogP of 16.65, 27 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 160869360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).