1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

C23H40N6O — CID 53174305

IUPAC1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1
InChIInChI=1S/C23H40N6O/c1-4-9-24-21-15-22(26-18-25-21)29-10-5-6-20(17-29)7-8-23(30)28-13-11-27(12-14-28)16-19(2)3/h15,18-20H,4-14,16-17H2,1-3H3,(H,24,25,26)
InChIKeyWURRQTATACMPJX-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.10
Rot. Bonds9

About 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174305) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174305
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1
InChIInChI=1S/C23H40N6O/c1-4-9-24-21-15-22(26-18-25-21)29-10-5-6-20(17-29)7-8-23(30)28-13-11-27(12-14-28)16-19(2)3/h15,18-20H,4-14,16-17H2,1-3H3,(H,24,25,26)
InChIKeyWURRQTATACMPJX-UHFFFAOYSA-N
XLogP3.10
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one with MolForge

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Related Compounds

(4-Methylpiperidin-1-yl)-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 53170408
(4-Methylpiperidin-1-yl)-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 133534377
[1-[6-(Dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 155515923
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(3-methylbutyl)acetamide
CID 53189388
N-(Cyclohexylmethyl)-1-(pyrimidin-2-YL)piperidine-3-carboxamide
CID 3223371
1-pyrimidin-2-yl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501839
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]cyclopropanecarboxamide
CID 71795033
N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}cyclohexanecarboxamide
CID 72718211
4-(4-Amino-2-pyrimidinyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72881484
N-[1-(cyclopentylcarbonyl)piperidin-4-yl]pyrimidin-4-amine
CID 72888219
[1-[6-(Cyclopentylamino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 155542518
N-(4-piperazin-1-ylpyrimidin-2-yl)cyclopentanecarboxamide
CID 172434262

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174305) is 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1.
What is the InChIKey of 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is WURRQTATACMPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-4-9-24-21-15-22(26-18-25-21)29-10-5-6-20(17-29)7-8-23(30)28-13-11-27(12-14-28)16-19(2)3/h15,18-20H,4-14,16-17H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 416.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).