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

C26H30N6O3 — CID 57441900

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile
SMILESCCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N
InChIInChI=1S/C26H30N6O3/c1-4-35-23-8-5-19(13-20(23)14-27)22-7-6-21-24(28-22)29-26(32-10-12-34-16-18(32)3)30-25(21)31-9-11-33-15-17(31)2/h5-8,13,17-18H,4,9-12,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyHVHXVVUKAUQJTK-ROUUACIJSA-N
MW474.57 g/mol
LogP3.41
Rot. Bonds5

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

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile (PubChem CID 57441900) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile
PubChem CID57441900
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile
SMILESCCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N
InChIInChI=1S/C26H30N6O3/c1-4-35-23-8-5-19(13-20(23)14-27)22-7-6-21-24(28-22)29-26(32-10-12-34-16-18(32)3)30-25(21)31-9-11-33-15-17(31)2/h5-8,13,17-18H,4,9-12,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyHVHXVVUKAUQJTK-ROUUACIJSA-N
XLogP3.41
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-2-ethoxybenzonitrile?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile (CID 57441900) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile is CCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile?
The InChIKey is HVHXVVUKAUQJTK-ROUUACIJSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-4-35-23-8-5-19(13-20(23)14-27)22-7-6-21-24(28-22)29-26(32-10-12-34-16-18(32)3)30-25(21)31-9-11-33-15-17(31)2/h5-8,13,17-18H,4,9-12,15-16H2,1-3H3/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]-2-ethoxybenzonitrile?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile has a molecular weight of 474.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-2-ethoxybenzonitrile is sourced from PubChem (CID 57441900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).