2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide

C25H42N6O2 — CID 123879476

IUPAC2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C25H42N6O2/c1-2-3-12-26-25-28-16-22(23(30-25)27-15-18-6-8-21(32)9-7-18)24(33)29-20-10-13-31(14-11-20)17-19-4-5-19/h16,18-21,32H,2-15,17H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyIVDPNEWENIAQPZ-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.26
Rot. Bonds11

About 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide

2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 123879476) has the molecular formula C25H42N6O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
PubChem CID123879476
Molecular FormulaC25H42N6O2
Molecular Weight458.65 g/mol
Exact Mass458.34
IUPAC Name2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C25H42N6O2/c1-2-3-12-26-25-28-16-22(23(30-25)27-15-18-6-8-21(32)9-7-18)24(33)29-20-10-13-31(14-11-20)17-19-4-5-19/h16,18-21,32H,2-15,17H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyIVDPNEWENIAQPZ-UHFFFAOYSA-N
XLogP3.26
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.26
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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Related Compounds

4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
4-[[2-(butylamino)-5-[1-(cyclohexylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365818
2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
CID 123644513
tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142512727
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
2-(cyclopropylamino)-4-ethoxy-N-[(1R,4S)-4-hydroxycyclooctyl]pyrimidine-5-carboxamide
CID 173027050
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 123148798

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide (CID 123879476) is 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(NCC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is IVDPNEWENIAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O2/c1-2-3-12-26-25-28-16-22(23(30-25)27-15-18-6-8-21(32)9-7-18)24(33)29-20-10-13-31(14-11-20)17-19-4-5-19/h16,18-21,32H,2-15,17H2,1H3,(H,29,33)(H2,26,27,28,30).
What are the key properties of 2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide?
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 458.65 g/mol, XLogP of 3.26, 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-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123879476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).