(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine

C13H14ClFN4O2 — CID 141311435

IUPAC(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCOc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2cc1F
InChIInChI=1S/C13H14ClFN4O2/c1-7-6-21-4-3-19(7)11-8-5-9(15)12(20-2)16-10(8)17-13(14)18-11/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyNEPKPMODVBYPNX-ZETCQYMHSA-N
MW312.73 g/mol
LogP2.05
Rot. Bonds2

About (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine

(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine (PubChem CID 141311435) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
PubChem CID141311435
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCOc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2cc1F
InChIInChI=1S/C13H14ClFN4O2/c1-7-6-21-4-3-19(7)11-8-5-9(15)12(20-2)16-10(8)17-13(14)18-11/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyNEPKPMODVBYPNX-ZETCQYMHSA-N
XLogP2.05
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine (CID 141311435) is (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine is COc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2cc1F.
What is the InChIKey of (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The InChIKey is NEPKPMODVBYPNX-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-7-6-21-4-3-19(7)11-8-5-9(15)12(20-2)16-10(8)17-13(14)18-11/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine?
(3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine has a molecular weight of 312.73 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-6-fluoro-7-methoxypyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 141311435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).