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

C26H32N6O4 — CID 57441994

IUPAC3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1
InChIInChI=1S/C26H32N6O4/c1-17-15-35-12-9-31(17)24-21-6-7-22(19-4-3-5-20(14-19)25(34)27-8-11-33)28-23(21)29-26(30-24)32-10-13-36-16-18(32)2/h3-7,14,17-18,33H,8-13,15-16H2,1-2H3,(H,27,34)/t17-,18-/m0/s1
InChIKeyOMMTWAGHTAHDIF-ROUUACIJSA-N
MW492.58 g/mol
LogP1.86
Rot. Bonds6

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

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 57441994) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID57441994
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1
InChIInChI=1S/C26H32N6O4/c1-17-15-35-12-9-31(17)24-21-6-7-22(19-4-3-5-20(14-19)25(34)27-8-11-33)28-23(21)29-26(30-24)32-10-13-36-16-18(32)2/h3-7,14,17-18,33H,8-13,15-16H2,1-2H3,(H,27,34)/t17-,18-/m0/s1
InChIKeyOMMTWAGHTAHDIF-ROUUACIJSA-N
XLogP1.86
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-hydroxyethyl)benzamide?
The IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide (CID 57441994) is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)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-hydroxyethyl)benzamide?
The canonical SMILES for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is OMMTWAGHTAHDIF-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-17-15-35-12-9-31(17)24-21-6-7-22(19-4-3-5-20(14-19)25(34)27-8-11-33)28-23(21)29-26(30-24)32-10-13-36-16-18(32)2/h3-7,14,17-18,33H,8-13,15-16H2,1-2H3,(H,27,34)/t17-,18-/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-hydroxyethyl)benzamide?
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 492.58 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 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-hydroxyethyl)benzamide is sourced from PubChem (CID 57441994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).