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

C25H32N8O2 — CID 118439845

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3cncnc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H32N8O2/c1-2-3-10-28-25-31-15-21(23(33-25)32-19-5-7-20(34)8-6-19)24(35)30-12-17-4-9-22(29-11-17)18-13-26-16-27-14-18/h4,9,11,13-16,19-20,34H,2-3,5-8,10,12H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyRXZOMMSIRRSXQW-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.19
Rot. Bonds10

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

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (PubChem CID 118439845) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
PubChem CID118439845
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3cncnc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H32N8O2/c1-2-3-10-28-25-31-15-21(23(33-25)32-19-5-7-20(34)8-6-19)24(35)30-12-17-4-9-22(29-11-17)18-13-26-16-27-14-18/h4,9,11,13-16,19-20,34H,2-3,5-8,10,12H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyRXZOMMSIRRSXQW-UHFFFAOYSA-N
XLogP3.19
TPSA137.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (CID 118439845) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(-c3cncnc3)nc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is RXZOMMSIRRSXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-2-3-10-28-25-31-15-21(23(33-25)32-19-5-7-20(34)8-6-19)24(35)30-12-17-4-9-22(29-11-17)18-13-26-16-27-14-18/h4,9,11,13-16,19-20,34H,2-3,5-8,10,12H2,1H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 476.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118439845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).