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

C26H33N7O2 — CID 118439783

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3cccnc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H33N7O2/c1-2-3-13-28-26-31-17-22(24(33-26)32-20-7-9-21(34)10-8-20)25(35)30-15-18-6-11-23(29-14-18)19-5-4-12-27-16-19/h4-6,11-12,14,16-17,20-21,34H,2-3,7-10,13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyMKUAZUIGYWTRKA-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.79
Rot. Bonds10

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

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (PubChem CID 118439783) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
PubChem CID118439783
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3cccnc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H33N7O2/c1-2-3-13-28-26-31-17-22(24(33-26)32-20-7-9-21(34)10-8-20)25(35)30-15-18-6-11-23(29-14-18)19-5-4-12-27-16-19/h4-6,11-12,14,16-17,20-21,34H,2-3,7-10,13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyMKUAZUIGYWTRKA-UHFFFAOYSA-N
XLogP3.79
TPSA124.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.79
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 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (CID 118439783) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(-c3cccnc3)nc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is MKUAZUIGYWTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-2-3-13-28-26-31-17-22(24(33-26)32-20-7-9-21(34)10-8-20)25(35)30-15-18-6-11-23(29-14-18)19-5-4-12-27-16-19/h4-6,11-12,14,16-17,20-21,34H,2-3,7-10,13,15H2,1H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118439783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).