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

C27H27N7O3 — CID 10300451

IUPAC5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
SMILESCC1=C(NC(=C1)C(=O)NCCN2CCOCC2)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC=CC(=C5)C#C
InChIInChI=1S/C27H27N7O3/c1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34/h1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35)/b20-15-
InChIKeyZJXFDKWJAGZFLT-HKWRFOASSA-N
MW497.50 g/mol
LogP2.10
Rot. Bonds8

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

5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 10300451) has the molecular formula C27H27N7O3 and a molecular weight of 497.50 g/mol. Its IUPAC name is 5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID10300451
Molecular FormulaC27H27N7O3
Molecular Weight497.50 g/mol
Exact Mass497.22
IUPAC Name5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
SMILESCC1=C(NC(=C1)C(=O)NCCN2CCOCC2)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC=CC(=C5)C#C
InChIInChI=1S/C27H27N7O3/c1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34/h1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35)/b20-15-
InChIKeyZJXFDKWJAGZFLT-HKWRFOASSA-N
XLogP2.10
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity911

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

Bay-707
CID 129012086
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26r
CID 5329246
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26g
CID 5329235
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26h
CID 5329236
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26k
CID 5329239
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26l
CID 5329240
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26m
CID 5329241
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26o
CID 5329243
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26q
CID 5329245
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28d
CID 5329252
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26p
CID 5329244
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26t
CID 5329248

Frequently Asked Questions

What is the IUPAC name of 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 10300451) is 5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide is CC1=C(NC(=C1)C(=O)NCCN2CCOCC2)/C=C\3/C4=C(NC3=O)N=CN=C4NC5=CC=CC(=C5)C#C.
What is the InChIKey of 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZJXFDKWJAGZFLT-HKWRFOASSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34/h1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35)/b20-15-.
What are the key properties of 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10300451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).