3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide

C27H34N6O4 — CID 57441879

IUPAC3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C27H34N6O4/c1-18-16-36-13-10-32(18)25-22-7-8-23(20-5-4-6-21(15-20)26(34)28-9-12-35-3)29-24(22)30-27(31-25)33-11-14-37-17-19(33)2/h4-8,15,18-19H,9-14,16-17H2,1-3H3,(H,28,34)/t18-,19-/m0/s1
InChIKeyMAJSWWGKAQQBGE-OALUTQOASA-N
MW506.61 g/mol
LogP2.52
Rot. Bonds7

About 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 57441879) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide
PubChem CID57441879
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C27H34N6O4/c1-18-16-36-13-10-32(18)25-22-7-8-23(20-5-4-6-21(15-20)26(34)28-9-12-35-3)29-24(22)30-27(31-25)33-11-14-37-17-19(33)2/h4-8,15,18-19H,9-14,16-17H2,1-3H3,(H,28,34)/t18-,19-/m0/s1
InChIKeyMAJSWWGKAQQBGE-OALUTQOASA-N
XLogP2.52
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide (CID 57441879) is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.
What is the InChIKey of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is MAJSWWGKAQQBGE-OALUTQOASA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18-16-36-13-10-32(18)25-22-7-8-23(20-5-4-6-21(15-20)26(34)28-9-12-35-3)29-24(22)30-27(31-25)33-11-14-37-17-19(33)2/h4-8,15,18-19H,9-14,16-17H2,1-3H3,(H,28,34)/t18-,19-/m0/s1.
What are the key properties of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide?
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 506.61 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 57441879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).