(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone

C15H22F3N5O2 — CID 59625384

IUPAC(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCOCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O2/c1-25-8-2-5-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-6-3-10(19)4-7-23/h9-10H,2-8,19H2,1H3,(H,20,21,22)
InChIKeyHCKJMANVVTXKDQ-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.51
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone

(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 59625384) has the molecular formula C15H22F3N5O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID59625384
Molecular FormulaC15H22F3N5O2
Molecular Weight361.37 g/mol
Exact Mass361.17
IUPAC Name(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCOCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O2/c1-25-8-2-5-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-6-3-10(19)4-7-23/h9-10H,2-8,19H2,1H3,(H,20,21,22)
InChIKeyHCKJMANVVTXKDQ-UHFFFAOYSA-N
XLogP1.51
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
CID 156612911
2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625209
4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237091
2-[(4-Methoxycyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 71238006
4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488495
2-(3-aminopropylamino)-4-(cyclopentylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488650
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45489239
2-(butylamino)-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 168270631
2-(butylamino)-N-[1-(3-(18F)fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 168276852
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78324085
2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
CID 72548581

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 59625384) is (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone is COCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is HCKJMANVVTXKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2/c1-25-8-2-5-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-6-3-10(19)4-7-23/h9-10H,2-8,19H2,1H3,(H,20,21,22).
What are the key properties of (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
(4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 361.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 59625384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).