5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C23H26ClN9O3 — CID 87196680

IUPAC5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCC(c1cn[nH]c1)N1C(=O)/C(=C\c2cc(C(=O)NCCN3CCOCC3)c[nH]2)c2c(Cl)nc(N)nc21
InChIInChI=1S/C23H26ClN9O3/c1-13(15-11-28-29-12-15)33-20-18(19(24)30-23(25)31-20)17(22(33)35)9-16-8-14(10-27-16)21(34)26-2-3-32-4-6-36-7-5-32/h8-13,27H,2-7H2,1H3,(H,26,34)(H,28,29)(H2,25,30,31)/b17-9-
InChIKeyXZQNOCHACWGJRB-MFOYZWKCSA-N
MW511.97 g/mol
LogP1.47
Rot. Bonds7

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

5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 87196680) has the molecular formula C23H26ClN9O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID87196680
Molecular FormulaC23H26ClN9O3
Molecular Weight511.97 g/mol
Exact Mass511.18
IUPAC Name5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCC(c1cn[nH]c1)N1C(=O)/C(=C\c2cc(C(=O)NCCN3CCOCC3)c[nH]2)c2c(Cl)nc(N)nc21
InChIInChI=1S/C23H26ClN9O3/c1-13(15-11-28-29-12-15)33-20-18(19(24)30-23(25)31-20)17(22(33)35)9-16-8-14(10-27-16)21(34)26-2-3-32-4-6-36-7-5-32/h8-13,27H,2-7H2,1H3,(H,26,34)(H,28,29)(H2,25,30,31)/b17-9-
InChIKeyXZQNOCHACWGJRB-MFOYZWKCSA-N
XLogP1.47
TPSA158.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 51.47
H-Bond Donors ≤ 54
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-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 87196680) is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is CC(c1cn[nH]c1)N1C(=O)/C(=C\c2cc(C(=O)NCCN3CCOCC3)c[nH]2)c2c(Cl)nc(N)nc21.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is XZQNOCHACWGJRB-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H26ClN9O3/c1-13(15-11-28-29-12-15)33-20-18(19(24)30-23(25)31-20)17(22(33)35)9-16-8-14(10-27-16)21(34)26-2-3-32-4-6-36-7-5-32/h8-13,27H,2-7H2,1H3,(H,26,34)(H,28,29)(H2,25,30,31)/b17-9-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[1-(1H-pyrazol-4-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 87196680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).