1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol

C19H31N5O2 — CID 126438720

IUPAC1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCCN3CCCC3)cc([C@@H]3CCOC3)n2)C1
InChIInChI=1S/C19H31N5O2/c25-16-12-24(13-16)19-21-17(15-5-10-26-14-15)11-18(22-19)20-6-1-2-7-23-8-3-4-9-23/h11,15-16,25H,1-10,12-14H2,(H,20,21,22)/t15-/m1/s1
InChIKeyIGQJAERWANJZRW-OAHLLOKOSA-N
MW361.49 g/mol
LogP1.45
Rot. Bonds8

About 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol

1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126438720) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol
PubChem CID126438720
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCCN3CCCC3)cc([C@@H]3CCOC3)n2)C1
InChIInChI=1S/C19H31N5O2/c25-16-12-24(13-16)19-21-17(15-5-10-26-14-15)11-18(22-19)20-6-1-2-7-23-8-3-4-9-23/h11,15-16,25H,1-10,12-14H2,(H,20,21,22)/t15-/m1/s1
InChIKeyIGQJAERWANJZRW-OAHLLOKOSA-N
XLogP1.45
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol (CID 126438720) is 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc(NCCCCN3CCCC3)cc([C@@H]3CCOC3)n2)C1.
What is the InChIKey of 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is IGQJAERWANJZRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H31N5O2/c25-16-12-24(13-16)19-21-17(15-5-10-26-14-15)11-18(22-19)20-6-1-2-7-23-8-3-4-9-23/h11,15-16,25H,1-10,12-14H2,(H,20,21,22)/t15-/m1/s1.
What are the key properties of 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 361.49 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126438720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).