5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

C25H29ClN8O2 — CID 58278512

IUPAC5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc3cccnc3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H29ClN8O2/c1-4-33(5-2)10-9-29-23(35)18-13-30-19(15(18)3)11-17-20-21(26)31-25(27)32-22(20)34(24(17)36)14-16-7-6-8-28-12-16/h6-8,11-13,30H,4-5,9-10,14H2,1-3H3,(H,29,35)(H2,27,31,32)/b17-11-
InChIKeyBFBKNUBMXYNRMS-BOPFTXTBSA-N
MW509.01 g/mol
LogP2.90
Rot. Bonds9

About 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 58278512) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID58278512
Molecular FormulaC25H29ClN8O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc3cccnc3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H29ClN8O2/c1-4-33(5-2)10-9-29-23(35)18-13-30-19(15(18)3)11-17-20-21(26)31-25(27)32-22(20)34(24(17)36)14-16-7-6-8-28-12-16/h6-8,11-13,30H,4-5,9-10,14H2,1-3H3,(H,29,35)(H2,27,31,32)/b17-11-
InChIKeyBFBKNUBMXYNRMS-BOPFTXTBSA-N
XLogP2.90
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 58278512) is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[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(Cc3cccnc3)c3nc(N)nc(Cl)c32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is BFBKNUBMXYNRMS-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-4-33(5-2)10-9-29-23(35)18-13-30-19(15(18)3)11-17-20-21(26)31-25(27)32-22(20)34(24(17)36)14-16-7-6-8-28-12-16/h6-8,11-13,30H,4-5,9-10,14H2,1-3H3,(H,29,35)(H2,27,31,32)/b17-11-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-(pyridin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).