2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C22H28ClFN6O2 — CID 156501240

IUPAC2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CNc2ncnc(N3CCC[C@H]3c3ccc(Cl)cc3)c2F)C(O)C1
InChIInChI=1S/C22H28ClFN6O2/c23-16-5-3-14(4-6-16)17-2-1-8-30(17)22-20(24)21(27-13-28-22)26-10-15-7-9-29(11-18(15)31)12-19(25)32/h3-6,13,15,17-18,31H,1-2,7-12H2,(H2,25,32)(H,26,27,28)/t15?,17-,18?/m0/s1
InChIKeySUEZYBREROWFTP-NXYGQSRBSA-N
MW462.96 g/mol
LogP2.19
Rot. Bonds7

About 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156501240) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156501240
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC Name2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CNc2ncnc(N3CCC[C@H]3c3ccc(Cl)cc3)c2F)C(O)C1
InChIInChI=1S/C22H28ClFN6O2/c23-16-5-3-14(4-6-16)17-2-1-8-30(17)22-20(24)21(27-13-28-22)26-10-15-7-9-29(11-18(15)31)12-19(25)32/h3-6,13,15,17-18,31H,1-2,7-12H2,(H2,25,32)(H,26,27,28)/t15?,17-,18?/m0/s1
InChIKeySUEZYBREROWFTP-NXYGQSRBSA-N
XLogP2.19
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511700
2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511790
2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 168678308
2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156792546
2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511704
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511641
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511714
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
2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506173
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156501240) is 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CCC(CNc2ncnc(N3CCC[C@H]3c3ccc(Cl)cc3)c2F)C(O)C1.
What is the InChIKey of 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is SUEZYBREROWFTP-NXYGQSRBSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c23-16-5-3-14(4-6-16)17-2-1-8-30(17)22-20(24)21(27-13-28-22)26-10-15-7-9-29(11-18(15)31)12-19(25)32/h3-6,13,15,17-18,31H,1-2,7-12H2,(H2,25,32)(H,26,27,28)/t15?,17-,18?/m0/s1.
What are the key properties of 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 462.96 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156501240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).