1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

C25H40N6O — CID 53174511

IUPAC1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(c2cc(NC3CC3)ncn2)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H40N6O/c32-25(30-15-13-29(14-16-30)22-6-2-1-3-7-22)11-8-20-5-4-12-31(18-20)24-17-23(26-19-27-24)28-21-9-10-21/h17,19-22H,1-16,18H2,(H,26,27,28)
InChIKeyVFSKMULVDULXDD-UHFFFAOYSA-N
MW440.64 g/mol
LogP3.52
Rot. Bonds7

About 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174511) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174511
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(c2cc(NC3CC3)ncn2)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H40N6O/c32-25(30-15-13-29(14-16-30)22-6-2-1-3-7-22)11-8-20-5-4-12-31(18-20)24-17-23(26-19-27-24)28-21-9-10-21/h17,19-22H,1-16,18H2,(H,26,27,28)
InChIKeyVFSKMULVDULXDD-UHFFFAOYSA-N
XLogP3.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one with MolForge

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Related Compounds

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 95103142
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 95103177
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95103320
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 53174516
ethyl (3S)-1-[3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103325
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53174467
ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103327
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
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020
tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103021
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 53174502

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174511) is 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is O=C(CCC1CCCN(c2cc(NC3CC3)ncn2)C1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is VFSKMULVDULXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O/c32-25(30-15-13-29(14-16-30)22-6-2-1-3-7-22)11-8-20-5-4-12-31(18-20)24-17-23(26-19-27-24)28-21-9-10-21/h17,19-22H,1-16,18H2,(H,26,27,28).
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 440.64 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).