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

C22H38N6O — CID 53174295

IUPAC1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)C)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-4-9-23-20-15-21(25-17-24-20)28-10-5-6-19(16-28)7-8-22(29)27-13-11-26(12-14-27)18(2)3/h15,17-19H,4-14,16H2,1-3H3,(H,23,24,25)
InChIKeyGKLLXYVUZSVSAX-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.85
Rot. Bonds8

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

1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174295) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174295
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)C)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-4-9-23-20-15-21(25-17-24-20)28-10-5-6-19(16-28)7-8-22(29)27-13-11-26(12-14-27)18(2)3/h15,17-19H,4-14,16H2,1-3H3,(H,23,24,25)
InChIKeyGKLLXYVUZSVSAX-UHFFFAOYSA-N
XLogP2.85
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174295) is 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)C)CC3)C2)ncn1.
What is the InChIKey of 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is GKLLXYVUZSVSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-9-23-20-15-21(25-17-24-20)28-10-5-6-19(16-28)7-8-22(29)27-13-11-26(12-14-27)18(2)3/h15,17-19H,4-14,16H2,1-3H3,(H,23,24,25).
What are the key properties of 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 402.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).