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

C22H28FN5O — CID 53188636

IUPAC3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESO=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN5O/c23-18-3-1-2-17(12-18)14-24-22(29)7-4-16-8-10-28(11-9-16)21-13-20(25-15-26-21)27-19-5-6-19/h1-3,12-13,15-16,19H,4-11,14H2,(H,24,29)(H,25,26,27)
InChIKeyGELXFPXXWXCIKO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds8

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

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 53188636) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide
PubChem CID53188636
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESO=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN5O/c23-18-3-1-2-17(12-18)14-24-22(29)7-4-16-8-10-28(11-9-16)21-13-20(25-15-26-21)27-19-5-6-19/h1-3,12-13,15-16,19H,4-11,14H2,(H,24,29)(H,25,26,27)
InChIKeyGELXFPXXWXCIKO-UHFFFAOYSA-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-4-yl]-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 53188800
N-cyclopropyl-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 53188633
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 95103173
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
N-[(3,5-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 53188745
N-(1-benzylpiperidin-4-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 53188806
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 53174462
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propanamide
CID 53188796
N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 53188742
N-[(3-chlorophenyl)methyl]-3-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]propanamide
CID 72855594
[1-[6-(cyclobutylamino)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 115265154
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide (CID 53188636) is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide is O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cccc(F)c1.
What is the InChIKey of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The InChIKey is GELXFPXXWXCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-18-3-1-2-17(12-18)14-24-22(29)7-4-16-8-10-28(11-9-16)21-13-20(25-15-26-21)27-19-5-6-19/h1-3,12-13,15-16,19H,4-11,14H2,(H,24,29)(H,25,26,27).
What are the key properties of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide?
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-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-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 53188636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).