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

C23H34N8O — CID 53174245

IUPAC3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4ncccn4)CC3)C2)ncn1
InChIInChI=1S/C23H34N8O/c1-2-8-24-20-16-21(28-18-27-20)31-11-3-5-19(17-31)6-7-22(32)29-12-14-30(15-13-29)23-25-9-4-10-26-23/h4,9-10,16,18-19H,2-3,5-8,11-15,17H2,1H3,(H,24,27,28)
InChIKeyYSCFEXMJCPHVEQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.43
Rot. Bonds8

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

3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 53174245) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID53174245
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Name3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4ncccn4)CC3)C2)ncn1
InChIInChI=1S/C23H34N8O/c1-2-8-24-20-16-21(28-18-27-20)31-11-3-5-19(17-31)6-7-22(32)29-12-14-30(15-13-29)23-25-9-4-10-26-23/h4,9-10,16,18-19H,2-3,5-8,11-15,17H2,1H3,(H,24,27,28)
InChIKeyYSCFEXMJCPHVEQ-UHFFFAOYSA-N
XLogP2.43
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Adatanserin
CID 130918
Adatanserin Hydrochloride
CID 183784
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10596147
8-[3,3-Dimethyl-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 44292505
2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride
CID 45265570
(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654592
Cyclohexyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 727067
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(3-methylbutyl)acetamide
CID 53189388
US9624218, Example 1
CID 138374292
US9624218, Example 7
CID 138374297
US9624218, Example 10
CID 138374298
N-(cyclohexylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223371

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 53174245) is 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4ncccn4)CC3)C2)ncn1.
What is the InChIKey of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is YSCFEXMJCPHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-2-8-24-20-16-21(28-18-27-20)31-11-3-5-19(17-31)6-7-22(32)29-12-14-30(15-13-29)23-25-9-4-10-26-23/h4,9-10,16,18-19H,2-3,5-8,11-15,17H2,1H3,(H,24,27,28).
What are the key properties of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 438.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 53174245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).