3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide

C25H32N10O — CID 44543084

IUPAC3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NCCN(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C25H32N10O/c1-17-13-28-22-21(17)23(31-16-30-22)34-10-11-35(18(2)14-34)25(29-15-26)32-20-7-5-6-19(12-20)24(36)27-8-9-33(3)4/h5-7,12-13,16,18H,8-11,14H2,1-4H3,(H,27,36)(H,29,32)(H,28,30,31)/t18-/m0/s1
InChIKeyLSXPHTSMOQWNKP-SFHVURJKSA-N
MW488.60 g/mol
LogP1.83
Rot. Bonds6

About 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide

3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 44543084) has the molecular formula C25H32N10O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID44543084
Molecular FormulaC25H32N10O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NCCN(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C25H32N10O/c1-17-13-28-22-21(17)23(31-16-30-22)34-10-11-35(18(2)14-34)25(29-15-26)32-20-7-5-6-19(12-20)24(36)27-8-9-33(3)4/h5-7,12-13,16,18H,8-11,14H2,1-4H3,(H,27,36)(H,29,32)(H,28,30,31)/t18-/m0/s1
InChIKeyLSXPHTSMOQWNKP-SFHVURJKSA-N
XLogP1.83
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide (CID 44543084) is 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NCCN(C)C)c4)NC#N)[C@@H](C)C3)c12.
What is the InChIKey of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is LSXPHTSMOQWNKP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N10O/c1-17-13-28-22-21(17)23(31-16-30-22)34-10-11-35(18(2)14-34)25(29-15-26)32-20-7-5-6-19(12-20)24(36)27-8-9-33(3)4/h5-7,12-13,16,18H,8-11,14H2,1-4H3,(H,27,36)(H,29,32)(H,28,30,31)/t18-/m0/s1.
What are the key properties of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 488.60 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 44543084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).