1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide

C25H36N6O — CID 166062112

IUPAC1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCC(C)C1CCN(c2ncc(Nc3ccc(CNC(=O)C4CCN(C)C4)cc3)cn2)CC1
InChIInChI=1S/C25H36N6O/c1-18(2)20-9-12-31(13-10-20)25-27-15-23(16-28-25)29-22-6-4-19(5-7-22)14-26-24(32)21-8-11-30(3)17-21/h4-7,15-16,18,20-21,29H,8-14,17H2,1-3H3,(H,26,32)
InChIKeyVROKDTSNDMSKLH-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.66
Rot. Bonds7

About 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide

1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 166062112) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID166062112
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCC(C)C1CCN(c2ncc(Nc3ccc(CNC(=O)C4CCN(C)C4)cc3)cn2)CC1
InChIInChI=1S/C25H36N6O/c1-18(2)20-9-12-31(13-10-20)25-27-15-23(16-28-25)29-22-6-4-19(5-7-22)14-26-24(32)21-8-11-30(3)17-21/h4-7,15-16,18,20-21,29H,8-14,17H2,1-3H3,(H,26,32)
InChIKeyVROKDTSNDMSKLH-UHFFFAOYSA-N
XLogP3.66
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752996
5-oxo-N-[[4-[[2-(4-propylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 166062227
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652
N-benzyl-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146132
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
N-benzyl-1-(9-methylpurin-2-yl)piperidine-4-carboxamide
CID 157018162
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
1-(5-phenylpyrimidin-2-yl)-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 53107338
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
N-[4-(aminomethyl)-3-chlorophenyl]-2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-amine
CID 156845861
N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 45245237

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide (CID 166062112) is 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide is CC(C)C1CCN(c2ncc(Nc3ccc(CNC(=O)C4CCN(C)C4)cc3)cn2)CC1.
What is the InChIKey of 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is VROKDTSNDMSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-18(2)20-9-12-31(13-10-20)25-27-15-23(16-28-25)29-22-6-4-19(5-7-22)14-26-24(32)21-8-11-30(3)17-21/h4-7,15-16,18,20-21,29H,8-14,17H2,1-3H3,(H,26,32).
What are the key properties of 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166062112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).