5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

C25H32ClN9O2 — CID 58278444

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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(Cc3cnn(C)c3C)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H32ClN9O2/c1-6-34(7-2)9-8-28-23(36)18-12-29-19(14(18)3)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(5)15(16)4/h10-12,29H,6-9,13H2,1-5H3,(H,28,36)(H2,27,31,32)/b17-10-
InChIKeyAJYQRRYEPUNQDY-YVLHZVERSA-N
MW526.05 g/mol
LogP2.55
Rot. Bonds9

About 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 58278444) has the molecular formula C25H32ClN9O2 and a molecular weight of 526.05 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID58278444
Molecular FormulaC25H32ClN9O2
Molecular Weight526.05 g/mol
Exact Mass525.24
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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(Cc3cnn(C)c3C)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C25H32ClN9O2/c1-6-34(7-2)9-8-28-23(36)18-12-29-19(14(18)3)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(5)15(16)4/h10-12,29H,6-9,13H2,1-5H3,(H,28,36)(H2,27,31,32)/b17-10-
InChIKeyAJYQRRYEPUNQDY-YVLHZVERSA-N
XLogP2.55
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.05
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 58278444) is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[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(Cc3cnn(C)c3C)c3nc(N)nc(Cl)c32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is AJYQRRYEPUNQDY-YVLHZVERSA-N. The full InChI is InChI=1S/C25H32ClN9O2/c1-6-34(7-2)9-8-28-23(36)18-12-29-19(14(18)3)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(5)15(16)4/h10-12,29H,6-9,13H2,1-5H3,(H,28,36)(H2,27,31,32)/b17-10-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 526.05 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).