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

C31H37N7O4S — CID 25159364

IUPAC2-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
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n1)C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C31H37N7O4S/c1-18(2)42-26-15-20-17-38(21-9-12-32-13-10-21)30(39)23(20)16-25(26)35-31-36-28-22(11-14-33-28)29(37-31)34-24-7-5-6-8-27(24)43(40,41)19(3)4/h5-8,11,14-16,18-19,21,32H,9-10,12-13,17H2,1-4H3,(H3,33,34,35,36,37)
InChIKeyFABAANVFGSMPQE-UHFFFAOYSA-N
MW603.75 g/mol
LogP5.12
Rot. Bonds9

About 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

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 (PubChem CID 25159364) has the molecular formula C31H37N7O4S and a molecular weight of 603.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID25159364
Molecular FormulaC31H37N7O4S
Molecular Weight603.75 g/mol
Exact Mass603.26
IUPAC Name2-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
SMILESCC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n1)C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C31H37N7O4S/c1-18(2)42-26-15-20-17-38(21-9-12-32-13-10-21)30(39)23(20)16-25(26)35-31-36-28-22(11-14-33-28)29(37-31)34-24-7-5-6-8-27(24)43(40,41)19(3)4/h5-8,11,14-16,18-19,21,32H,9-10,12-13,17H2,1-4H3,(H3,33,34,35,36,37)
InChIKeyFABAANVFGSMPQE-UHFFFAOYSA-N
XLogP5.12
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one
CID 89349452
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
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
CID 46221315
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 59764515
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 59764421
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
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
N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
CID 158434650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n1)C(=O)N(C1CCNCC1)C2.
What is the InChIKey of 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?
The InChIKey is FABAANVFGSMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4S/c1-18(2)42-26-15-20-17-38(21-9-12-32-13-10-21)30(39)23(20)16-25(26)35-31-36-28-22(11-14-33-28)29(37-31)34-24-7-5-6-8-27(24)43(40,41)19(3)4/h5-8,11,14-16,18-19,21,32H,9-10,12-13,17H2,1-4H3,(H3,33,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 603.75 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25159364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).