1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone

C26H29N5O3 — CID 155131216

IUPAC1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC5(CC5)C4)nc3n2)c1
InChIInChI=1S/C26H29N5O3/c1-17-15-33-12-11-31(17)24-21-6-7-22(20-5-3-4-19(14-20)18(2)32)27-23(21)28-25(29-24)30-10-13-34-26(16-30)8-9-26/h3-7,14,17H,8-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyGQQGHYSDXQPLCC-KRWDZBQOSA-N
MW459.55 g/mol
LogP3.49
Rot. Bonds4

About 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone

1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone (PubChem CID 155131216) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone
PubChem CID155131216
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC5(CC5)C4)nc3n2)c1
InChIInChI=1S/C26H29N5O3/c1-17-15-33-12-11-31(17)24-21-6-7-22(20-5-3-4-19(14-20)18(2)32)27-23(21)28-25(29-24)30-10-13-34-26(16-30)8-9-26/h3-7,14,17H,8-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyGQQGHYSDXQPLCC-KRWDZBQOSA-N
XLogP3.49
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone (CID 155131216) is 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC5(CC5)C4)nc3n2)c1.
What is the InChIKey of 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
The InChIKey is GQQGHYSDXQPLCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-15-33-12-11-31(17)24-21-6-7-22(20-5-3-4-19(14-20)18(2)32)27-23(21)28-25(29-24)30-10-13-34-26(16-30)8-9-26/h3-7,14,17H,8-13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone?
1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone has a molecular weight of 459.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]ethanone is sourced from PubChem (CID 155131216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).