5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

C25H31ClN8O2S — CID 58278504

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3nc(C)c(C)s3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H31ClN8O2S/c1-6-33(7-2)9-8-28-23(35)17-11-29-18(13(17)3)10-16-20-21(26)31-25(27)32-22(20)34(24(16)36)12-19-30-14(4)15(5)37-19/h10-11,29H,6-9,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b16-10-
InChIKeySZLBMAOSVUZJPX-YBEGLDIGSA-N
MW543.10 g/mol
LogP3.58
Rot. Bonds9

About 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 58278504) has the molecular formula C25H31ClN8O2S and a molecular weight of 543.10 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID58278504
Molecular FormulaC25H31ClN8O2S
Molecular Weight543.10 g/mol
Exact Mass542.20
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3nc(C)c(C)s3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H31ClN8O2S/c1-6-33(7-2)9-8-28-23(35)17-11-29-18(13(17)3)10-16-20-21(26)31-25(27)32-22(20)34(24(16)36)12-19-30-14(4)15(5)37-19/h10-11,29H,6-9,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b16-10-
InChIKeySZLBMAOSVUZJPX-YBEGLDIGSA-N
XLogP3.58
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.10
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 58278504) is 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3nc(C)c(C)s3)c3nc(N)nc(Cl)c32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is SZLBMAOSVUZJPX-YBEGLDIGSA-N. The full InChI is InChI=1S/C25H31ClN8O2S/c1-6-33(7-2)9-8-28-23(35)17-11-29-18(13(17)3)10-16-20-21(26)31-25(27)32-22(20)34(24(16)36)12-19-30-14(4)15(5)37-19/h10-11,29H,6-9,12H2,1-5H3,(H,28,35)(H2,27,31,32)/b16-10-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 543.10 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).