[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H22N6O2 — CID 97042336

IUPAC[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1
InChIInChI=1S/C18H22N6O2/c25-18(14-4-3-11-26-14)24-9-7-23(8-10-24)17-12-16(20-13-21-17)22-15-5-1-2-6-19-15/h1-2,5-6,12-14H,3-4,7-11H2,(H,19,20,21,22)/t14-/m0/s1
InChIKeyTXWOVFJKEBTETC-AWEZNQCLSA-N
MW354.41 g/mol
LogP1.44
Rot. Bonds4

About [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 97042336) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID97042336
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1
InChIInChI=1S/C18H22N6O2/c25-18(14-4-3-11-26-14)24-9-7-23(8-10-24)17-12-16(20-13-21-17)22-15-5-1-2-6-19-15/h1-2,5-6,12-14H,3-4,7-11H2,(H,19,20,21,22)/t14-/m0/s1
InChIKeyTXWOVFJKEBTETC-AWEZNQCLSA-N
XLogP1.44
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 97042336) is [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C([C@@H]1CCCO1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1.
What is the InChIKey of [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is TXWOVFJKEBTETC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O2/c25-18(14-4-3-11-26-14)24-9-7-23(8-10-24)17-12-16(20-13-21-17)22-15-5-1-2-6-19-15/h1-2,5-6,12-14H,3-4,7-11H2,(H,19,20,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 97042336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).