2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide

C22H28ClFN6O — CID 156792452

IUPAC2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CNc2ncnc(N3CCCC3c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C22H28ClFN6O/c23-17-5-3-16(4-6-17)18-2-1-9-30(18)22-20(24)21(27-14-28-22)26-12-15-7-10-29(11-8-15)13-19(25)31/h3-6,14-15,18H,1-2,7-13H2,(H2,25,31)(H,26,27,28)
InChIKeyUBOJJNROFANRPJ-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.22
Rot. Bonds7

About 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide

2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide (PubChem CID 156792452) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
PubChem CID156792452
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CNc2ncnc(N3CCCC3c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C22H28ClFN6O/c23-17-5-3-16(4-6-17)18-2-1-9-30(18)22-20(24)21(27-14-28-22)26-12-15-7-10-29(11-8-15)13-19(25)31/h3-6,14-15,18H,1-2,7-13H2,(H2,25,31)(H,26,27,28)
InChIKeyUBOJJNROFANRPJ-UHFFFAOYSA-N
XLogP3.22
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156501240
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156511913
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
6-[2-(4-ethylphenyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 166776000
5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
CID 156792438
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane
CID 157390748
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511700
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
CID 166776115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide (CID 156792452) is 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(CNc2ncnc(N3CCCC3c3ccc(Cl)cc3)c2F)CC1.
What is the InChIKey of 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide?
The InChIKey is UBOJJNROFANRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c23-17-5-3-16(4-6-17)18-2-1-9-30(18)22-20(24)21(27-14-28-22)26-12-15-7-10-29(11-8-15)13-19(25)31/h3-6,14-15,18H,1-2,7-13H2,(H2,25,31)(H,26,27,28).
What are the key properties of 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide?
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide has a molecular weight of 446.96 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156792452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).