(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

C35H42N8O4 — CID 174281054

IUPAC(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(Nc4ncc5cc(C(O)N(C)C)n(C6CCCC6)c5n4)nc3)[C@@H](C)C2)cc1
InChIInChI=1S/C35H42N8O4/c1-23-22-41(32(45)16-14-30(44)24-9-12-28(47-4)13-10-24)17-18-42(23)27-11-15-31(36-21-27)38-35-37-20-25-19-29(34(46)40(2)3)43(33(25)39-35)26-7-5-6-8-26/h9-16,19-21,23,26,34,46H,5-8,17-18,22H2,1-4H3,(H,36,37,38,39)/b16-14+/t23-,34?/m0/s1
InChIKeyQIFMQUVCQZVZMM-OFSFFSBWSA-N
MW638.77 g/mol
LogP4.72
Rot. Bonds10

About (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (PubChem CID 174281054) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
PubChem CID174281054
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Name(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(Nc4ncc5cc(C(O)N(C)C)n(C6CCCC6)c5n4)nc3)[C@@H](C)C2)cc1
InChIInChI=1S/C35H42N8O4/c1-23-22-41(32(45)16-14-30(44)24-9-12-28(47-4)13-10-24)17-18-42(23)27-11-15-31(36-21-27)38-35-37-20-25-19-29(34(46)40(2)3)43(33(25)39-35)26-7-5-6-8-26/h9-16,19-21,23,26,34,46H,5-8,17-18,22H2,1-4H3,(H,36,37,38,39)/b16-14+/t23-,34?/m0/s1
InChIKeyQIFMQUVCQZVZMM-OFSFFSBWSA-N
XLogP4.72
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (CID 174281054) is (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(Nc4ncc5cc(C(O)N(C)C)n(C6CCCC6)c5n4)nc3)[C@@H](C)C2)cc1.
What is the InChIKey of (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The InChIKey is QIFMQUVCQZVZMM-OFSFFSBWSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-23-22-41(32(45)16-14-30(44)24-9-12-28(47-4)13-10-24)17-18-42(23)27-11-15-31(36-21-27)38-35-37-20-25-19-29(34(46)40(2)3)43(33(25)39-35)26-7-5-6-8-26/h9-16,19-21,23,26,34,46H,5-8,17-18,22H2,1-4H3,(H,36,37,38,39)/b16-14+/t23-,34?/m0/s1.
What are the key properties of (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
(E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione has a molecular weight of 638.77 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-4-[6-[[7-cyclopentyl-6-[dimethylamino(hydroxy)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 174281054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).