2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

C23H39FN6O2 — CID 156612911

IUPAC2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)
InChIKeyKOWRWJFANSWOCN-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.96
Rot. Bonds11

About 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 156612911) has the molecular formula C23H39FN6O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID156612911
Molecular FormulaC23H39FN6O2
Molecular Weight450.60 g/mol
Exact Mass450.31
IUPAC Name2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)
InChIKeyKOWRWJFANSWOCN-UHFFFAOYSA-N
XLogP2.96
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 156612911) is 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is KOWRWJFANSWOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29).
What are the key properties of 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 156612911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).