3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

C23H34N8O — CID 53188566

IUPAC3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)ncn1
InChIInChI=1S/C23H34N8O/c1-2-24-20-17-21(28-18-27-20)29-13-7-19(8-14-29)5-6-22(32)30-11-4-12-31(16-15-30)23-25-9-3-10-26-23/h3,9-10,17-19H,2,4-8,11-16H2,1H3,(H,24,27,28)
InChIKeyXELYPDSSKSPWBQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.43
Rot. Bonds7

About 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 53188566) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID53188566
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)ncn1
InChIInChI=1S/C23H34N8O/c1-2-24-20-17-21(28-18-27-20)29-13-7-19(8-14-29)5-6-22(32)30-11-4-12-31(16-15-30)23-25-9-3-10-26-23/h3,9-10,17-19H,2,4-8,11-16H2,1H3,(H,24,27,28)
InChIKeyXELYPDSSKSPWBQ-UHFFFAOYSA-N
XLogP2.43
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 53188566) is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is CCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)ncn1.
What is the InChIKey of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is XELYPDSSKSPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-2-24-20-17-21(28-18-27-20)29-13-7-19(8-14-29)5-6-22(32)30-11-4-12-31(16-15-30)23-25-9-3-10-26-23/h3,9-10,17-19H,2,4-8,11-16H2,1H3,(H,24,27,28).
What are the key properties of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 438.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 53188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).