5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide

C27H33ClN8O5 — CID 87292455

IUPAC5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)NCCN(CCO)CCO)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H33ClN8O5/c1-15-12-32-20(16(2)22(15)41-3)14-36-24-21(23(28)33-27(29)34-24)19(26(36)40)11-18-10-17(13-31-18)25(39)30-4-5-35(6-8-37)7-9-38/h10-13,31,37-38H,4-9,14H2,1-3H3,(H,30,39)(H2,29,33,34)/b19-11+
InChIKeyKVCLIVYZZYZBRS-YBFXNURJSA-N
MW585.07 g/mol
LogP1.16
Rot. Bonds12

About 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide

5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 87292455) has the molecular formula C27H33ClN8O5 and a molecular weight of 585.07 g/mol. Its IUPAC name is 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide
PubChem CID87292455
Molecular FormulaC27H33ClN8O5
Molecular Weight585.07 g/mol
Exact Mass584.23
IUPAC Name5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)NCCN(CCO)CCO)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H33ClN8O5/c1-15-12-32-20(16(2)22(15)41-3)14-36-24-21(23(28)33-27(29)34-24)19(26(36)40)11-18-10-17(13-31-18)25(39)30-4-5-35(6-8-37)7-9-38/h10-13,31,37-38H,4-9,14H2,1-3H3,(H,30,39)(H2,29,33,34)/b19-11+
InChIKeyKVCLIVYZZYZBRS-YBFXNURJSA-N
XLogP1.16
TPSA182.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.07
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide (CID 87292455) is 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)NCCN(CCO)CCO)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KVCLIVYZZYZBRS-YBFXNURJSA-N. The full InChI is InChI=1S/C27H33ClN8O5/c1-15-12-32-20(16(2)22(15)41-3)14-36-24-21(23(28)33-27(29)34-24)19(26(36)40)11-18-10-17(13-31-18)25(39)30-4-5-35(6-8-37)7-9-38/h10-13,31,37-38H,4-9,14H2,1-3H3,(H,30,39)(H2,29,33,34)/b19-11+.
What are the key properties of 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide?
5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 585.07 g/mol, XLogP of 1.16, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 87292455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).