6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C30H41N7O3S — CID 170936621

IUPAC6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCC(C)OC1C=C(C2CCN(C)CC2)C=CC1(C)Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C30H41N7O3S/c1-19(2)40-26-17-22(21-12-15-37(6)16-13-21)11-14-30(26,5)35-29-33-27(23-18-31-36-28(23)34-29)32-24-9-7-8-10-25(24)41(38,39)20(3)4/h7-11,14,17-21,26H,12-13,15-16H2,1-6H3,(H3,31,32,33,34,35,36)
InChIKeyNEEGXRROSVGNJP-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.08
Rot. Bonds9

About 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 170936621) has the molecular formula C30H41N7O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID170936621
Molecular FormulaC30H41N7O3S
Molecular Weight579.77 g/mol
Exact Mass579.30
IUPAC Name6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCC(C)OC1C=C(C2CCN(C)CC2)C=CC1(C)Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C30H41N7O3S/c1-19(2)40-26-17-22(21-12-15-37(6)16-13-21)11-14-30(26,5)35-29-33-27(23-18-31-36-28(23)34-29)32-24-9-7-8-10-25(24)41(38,39)20(3)4/h7-11,14,17-21,26H,12-13,15-16H2,1-6H3,(H3,31,32,33,34,35,36)
InChIKeyNEEGXRROSVGNJP-UHFFFAOYSA-N
XLogP5.08
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 142601778
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25254740
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143694635
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 158637981
tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 122490622
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25159747
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
CID 123456616

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 170936621) is 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is CC(C)OC1C=C(C2CCN(C)CC2)C=CC1(C)Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.
What is the InChIKey of 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is NEEGXRROSVGNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3S/c1-19(2)40-26-17-22(21-12-15-37(6)16-13-21)11-14-30(26,5)35-29-33-27(23-18-31-36-28(23)34-29)32-24-9-7-8-10-25(24)41(38,39)20(3)4/h7-11,14,17-21,26H,12-13,15-16H2,1-6H3,(H3,31,32,33,34,35,36).
What are the key properties of 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 579.77 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 170936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).