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

C24H28FN5O3 — CID 57441885

IUPAC(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F
InChIInChI=1S/C24H28FN5O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyLUMUHJQVMHUAOI-HOTGVXAUSA-N
MW453.52 g/mol
LogP3.29
Rot. Bonds4

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

(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57441885) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57441885
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F
InChIInChI=1S/C24H28FN5O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyLUMUHJQVMHUAOI-HOTGVXAUSA-N
XLogP3.29
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57441885) is (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F.
What is the InChIKey of (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is LUMUHJQVMHUAOI-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 453.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57441885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).