(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C14H21FN4O2 — CID 97130856

IUPAC(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCNc1nc(N2CCC3(CC2)OCCC[C@@H]3O)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-16-12-10(15)9-17-13(18-12)19-6-4-14(5-7-19)11(20)3-2-8-21-14/h9,11,20H,2-8H2,1H3,(H,16,17,18)/t11-/m0/s1
InChIKeySRYRJBZMNZNHGS-NSHDSACASA-N
MW296.35 g/mol
LogP1.17
Rot. Bonds2

About (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97130856) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97130856
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCNc1nc(N2CCC3(CC2)OCCC[C@@H]3O)ncc1F
InChIInChI=1S/C14H21FN4O2/c1-16-12-10(15)9-17-13(18-12)19-6-4-14(5-7-19)11(20)3-2-8-21-14/h9,11,20H,2-8H2,1H3,(H,16,17,18)/t11-/m0/s1
InChIKeySRYRJBZMNZNHGS-NSHDSACASA-N
XLogP1.17
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R*,4R*)-3-methyl-1-[4-(methylamino)-2-pyrimidinyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72853249
9-Pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72904527
(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
(4S)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol
CID 72896274
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872251
(3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
CID 70781277
8-[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 72864148
9-[5-Fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72881088
9-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72886412
9-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72920902
2-[[(2-Amino-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 80841360
2-[[[5-Fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80841807

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97130856) is (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is CNc1nc(N2CCC3(CC2)OCCC[C@@H]3O)ncc1F.
What is the InChIKey of (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is SRYRJBZMNZNHGS-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-16-12-10(15)9-17-13(18-12)19-6-4-14(5-7-19)11(20)3-2-8-21-14/h9,11,20H,2-8H2,1H3,(H,16,17,18)/t11-/m0/s1.
What are the key properties of (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 296.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97130856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).