5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide

About 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide

5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 158655258) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name	5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID	158655258
Molecular Formula	C25H34N8O2
Molecular Weight	478.60 g/mol
Exact Mass	478.28
IUPAC Name	5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
SMILES	C=CC(=O)NC1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C4CCN(C)CC4)cc3)n2)[C@H]1C
InChI	InChI=1S/C25H34N8O2/c1-4-21(34)28-19-9-10-20(15(19)2)29-25-30-24(22(23(26)35)31-32-25)27-18-7-5-16(6-8-18)17-11-13-33(3)14-12-17/h4-8,15,17,19-20H,1,9-14H2,2-3H3,(H2,26,35)(H,28,34)(H2,27,29,30,32)/t15-,19?,20+/m0/s1
InChIKey	YKCLYIWFNFQQFV-DVLXCBSQSA-N
XLogP	2.40
TPSA	138.16 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide (CID 158655258) is 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)NC1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C4CCN(C)CC4)cc3)n2)[C@H]1C.

What is the InChIKey of 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is YKCLYIWFNFQQFV-DVLXCBSQSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-4-21(34)28-19-9-10-20(15(19)2)29-25-30-24(22(23(26)35)31-32-25)27-18-7-5-16(6-8-18)17-11-13-33(3)14-12-17/h4-8,15,17,19-20H,1,9-14H2,2-3H3,(H2,26,35)(H,28,34)(H2,27,29,30,32)/t15-,19?,20+/m0/s1.

What are the key properties of 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide?

5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 158655258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).