(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C27H24ClN7O — CID 123463679

IUPAC(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H24ClN7O/c1-30-23(27(36)34-12-10-33(2)11-13-34)15-18-4-3-5-21(14-18)35-16-22(19-6-8-20(28)9-7-19)24-25(29)31-17-32-26(24)35/h3-9,14-17H,10-13H2,2H3,(H2,29,31,32)/b23-15-
InChIKeyOOKWMQALYXPOIS-HAHDFKILSA-N
MW497.99 g/mol
LogP4.36
Rot. Bonds4

About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 123463679) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID123463679
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H24ClN7O/c1-30-23(27(36)34-12-10-33(2)11-13-34)15-18-4-3-5-21(14-18)35-16-22(19-6-8-20(28)9-7-19)24-25(29)31-17-32-26(24)35/h3-9,14-17H,10-13H2,2H3,(H2,29,31,32)/b23-15-
InChIKeyOOKWMQALYXPOIS-HAHDFKILSA-N
XLogP4.36
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
N-[1-[5-(3-Chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinyl]acetamide
CID 162366980
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
7-chloro-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 68234693
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
2-(4-Chlorophenyl)-N,N-dipropyl-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390227
2-(4-Chlorophenyl)-N,N-dibutyl-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390306
2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-N-pyridin-4-ylacetamide
CID 14390374

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 123463679) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is OOKWMQALYXPOIS-HAHDFKILSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-30-23(27(36)34-12-10-33(2)11-13-34)15-18-4-3-5-21(14-18)35-16-22(19-6-8-20(28)9-7-19)24-25(29)31-17-32-26(24)35/h3-9,14-17H,10-13H2,2H3,(H2,29,31,32)/b23-15-.
What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 497.99 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 123463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).