1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol

C19H26N6O2 — CID 126445763

IUPAC1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCNc3cccnc3)cc([C@@H]3CCOC3)n2)C1
InChIInChI=1S/C19H26N6O2/c26-16-11-25(12-16)19-23-17(14-4-8-27-13-14)9-18(24-19)22-7-2-6-21-15-3-1-5-20-10-15/h1,3,5,9-10,14,16,21,26H,2,4,6-8,11-13H2,(H,22,23,24)/t14-/m1/s1
InChIKeyTYGIJGNLAXSIPM-CQSZACIVSA-N
MW370.46 g/mol
LogP1.47
Rot. Bonds8

About 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol

1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126445763) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126445763
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCNc3cccnc3)cc([C@@H]3CCOC3)n2)C1
InChIInChI=1S/C19H26N6O2/c26-16-11-25(12-16)19-23-17(14-4-8-27-13-14)9-18(24-19)22-7-2-6-21-15-3-1-5-20-10-15/h1,3,5,9-10,14,16,21,26H,2,4,6-8,11-13H2,(H,22,23,24)/t14-/m1/s1
InChIKeyTYGIJGNLAXSIPM-CQSZACIVSA-N
XLogP1.47
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol (CID 126445763) is 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc(NCCCNc3cccnc3)cc([C@@H]3CCOC3)n2)C1.
What is the InChIKey of 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is TYGIJGNLAXSIPM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N6O2/c26-16-11-25(12-16)19-23-17(14-4-8-27-13-14)9-18(24-19)22-7-2-6-21-15-3-1-5-20-10-15/h1,3,5,9-10,14,16,21,26H,2,4,6-8,11-13H2,(H,22,23,24)/t14-/m1/s1.
What are the key properties of 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 370.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126445763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).