N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

C26H39N7O2 — CID 72792906

IUPACN-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
SMILESCCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H39N7O2/c1-3-4-13-27-26-29-17-22(24(32-26)30-19-5-8-21(34)9-6-19)23-10-7-20(16-28-23)31-25(35)18-11-14-33(2)15-12-18/h7,10,16-19,21,34H,3-6,8-9,11-15H2,1-2H3,(H,31,35)(H2,27,29,30,32)
InChIKeyBONBXBPLENOTTM-UHFFFAOYSA-N
MW481.65 g/mol
LogP3.75
Rot. Bonds9

About N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 72792906) has the molecular formula C26H39N7O2 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
PubChem CID72792906
Molecular FormulaC26H39N7O2
Molecular Weight481.65 g/mol
Exact Mass481.32
IUPAC NameN-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
SMILESCCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H39N7O2/c1-3-4-13-27-26-29-17-22(24(32-26)30-19-5-8-21(34)9-6-19)23-10-7-20(16-28-23)31-25(35)18-11-14-33(2)15-12-18/h7,10,16-19,21,34H,3-6,8-9,11-15H2,1-2H3,(H,31,35)(H2,27,29,30,32)
InChIKeyBONBXBPLENOTTM-UHFFFAOYSA-N
XLogP3.75
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 72792906) is N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is BONBXBPLENOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O2/c1-3-4-13-27-26-29-17-22(24(32-26)30-19-5-8-21(34)9-6-19)23-10-7-20(16-28-23)31-25(35)18-11-14-33(2)15-12-18/h7,10,16-19,21,34H,3-6,8-9,11-15H2,1-2H3,(H,31,35)(H2,27,29,30,32).
What are the key properties of N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 481.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 72792906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).