3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

C22H28FN5O — CID 95103173

IUPAC3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NCc1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-18-6-3-16(4-7-18)13-24-22(29)10-5-17-2-1-11-28(14-17)21-12-20(25-15-26-21)27-19-8-9-19/h3-4,6-7,12,15,17,19H,1-2,5,8-11,13-14H2,(H,24,29)(H,25,26,27)/t17-/m1/s1
InChIKeySTXACGCSCZWFDL-QGZVFWFLSA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds8

About 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 95103173) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID95103173
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NCc1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-18-6-3-16(4-7-18)13-24-22(29)10-5-17-2-1-11-28(14-17)21-12-20(25-15-26-21)27-19-8-9-19/h3-4,6-7,12,15,17,19H,1-2,5,8-11,13-14H2,(H,24,29)(H,25,26,27)/t17-/m1/s1
InChIKeySTXACGCSCZWFDL-QGZVFWFLSA-N
XLogP3.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 53174462
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methylpropyl)propanamide
CID 53174507
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 53174502
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 53188636
N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102837
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 129430457
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 95103263
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 53188800
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 95103142

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 95103173) is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is STXACGCSCZWFDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-18-6-3-16(4-7-18)13-24-22(29)10-5-17-2-1-11-28(14-17)21-12-20(25-15-26-21)27-19-8-9-19/h3-4,6-7,12,15,17,19H,1-2,5,8-11,13-14H2,(H,24,29)(H,25,26,27)/t17-/m1/s1.
What are the key properties of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 95103173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).