5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide

C27H34N6O5 — CID 57441995

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)NCCO
InChIInChI=1S/C27H34N6O5/c1-17-15-37-12-9-32(17)25-20-5-6-22(19-4-7-23(36-3)21(14-19)26(35)28-8-11-34)29-24(20)30-27(31-25)33-10-13-38-16-18(33)2/h4-7,14,17-18,34H,8-13,15-16H2,1-3H3,(H,28,35)/t17-,18-/m0/s1
InChIKeyWZIMLSCNFROYSU-ROUUACIJSA-N
MW522.61 g/mol
LogP1.87
Rot. Bonds7

About 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide (PubChem CID 57441995) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide
PubChem CID57441995
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)NCCO
InChIInChI=1S/C27H34N6O5/c1-17-15-37-12-9-32(17)25-20-5-6-22(19-4-7-23(36-3)21(14-19)26(35)28-8-11-34)29-24(20)30-27(31-25)33-10-13-38-16-18(33)2/h4-7,14,17-18,34H,8-13,15-16H2,1-3H3,(H,28,35)/t17-,18-/m0/s1
InChIKeyWZIMLSCNFROYSU-ROUUACIJSA-N
XLogP1.87
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide (CID 57441995) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)NCCO.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide?
The InChIKey is WZIMLSCNFROYSU-ROUUACIJSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-17-15-37-12-9-32(17)25-20-5-6-22(19-4-7-23(36-3)21(14-19)26(35)28-8-11-34)29-24(20)30-27(31-25)33-10-13-38-16-18(33)2/h4-7,14,17-18,34H,8-13,15-16H2,1-3H3,(H,28,35)/t17-,18-/m0/s1.
What are the key properties of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide has a molecular weight of 522.61 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)-2-methoxybenzamide is sourced from PubChem (CID 57441995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).