(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C25H30FN5O3 — CID 57441998

IUPAC(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C25H30FN5O3/c1-16-13-33-10-8-30(16)24-20-5-7-22(18-4-6-21(26)19(12-18)15-32-3)27-23(20)28-25(29-24)31-9-11-34-14-17(31)2/h4-7,12,16-17H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
InChIKeySDWLFLIODXBULE-IRXDYDNUSA-N
MW467.55 g/mol
LogP3.43
Rot. Bonds5

About (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57441998) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57441998
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C25H30FN5O3/c1-16-13-33-10-8-30(16)24-20-5-7-22(18-4-6-21(26)19(12-18)15-32-3)27-23(20)28-25(29-24)31-9-11-34-14-17(31)2/h4-7,12,16-17H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
InChIKeySDWLFLIODXBULE-IRXDYDNUSA-N
XLogP3.43
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57441998) is (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is COCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F.
What is the InChIKey of (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is SDWLFLIODXBULE-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-16-13-33-10-8-30(16)24-20-5-7-22(18-4-6-21(26)19(12-18)15-32-3)27-23(20)28-25(29-24)31-9-11-34-14-17(31)2/h4-7,12,16-17H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 467.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[4-fluoro-3-(methoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).