(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C25H30ClN5O — CID 57442022

IUPAC(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCCC1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C25H30ClN5O/c1-3-20-6-4-5-13-31(20)25-28-23-21(24(29-25)30-14-15-32-16-17(30)2)11-12-22(27-23)18-7-9-19(26)10-8-18/h7-12,17,20H,3-6,13-16H2,1-2H3/t17-,20?/m0/s1
InChIKeyWFRPGOUHTITPBY-DIMJTDRSSA-N
MW452.00 g/mol
LogP5.34
Rot. Bonds4

About (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57442022) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57442022
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCCC1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C25H30ClN5O/c1-3-20-6-4-5-13-31(20)25-28-23-21(24(29-25)30-14-15-32-16-17(30)2)11-12-22(27-23)18-7-9-19(26)10-8-18/h7-12,17,20H,3-6,13-16H2,1-2H3/t17-,20?/m0/s1
InChIKeyWFRPGOUHTITPBY-DIMJTDRSSA-N
XLogP5.34
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57442022) is (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is CCC1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is WFRPGOUHTITPBY-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-3-20-6-4-5-13-31(20)25-28-23-21(24(29-25)30-14-15-32-16-17(30)2)11-12-22(27-23)18-7-9-19(26)10-8-18/h7-12,17,20H,3-6,13-16H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 452.00 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57442022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).