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

C23H27ClN6O — CID 57441926

IUPAC(3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCN(C)CC2)nc2nc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C23H27ClN6O/c1-16-15-31-14-13-30(16)22-19-7-8-20(17-3-5-18(24)6-4-17)25-21(19)26-23(27-22)29-11-9-28(2)10-12-29/h3-8,16H,9-15H2,1-2H3/t16-/m0/s1
InChIKeyHOZQURZJWIMNGH-INIZCTEOSA-N
MW438.96 g/mol
LogP3.32
Rot. Bonds3

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

(3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57441926) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57441926
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name(3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCN(C)CC2)nc2nc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C23H27ClN6O/c1-16-15-31-14-13-30(16)22-19-7-8-20(17-3-5-18(24)6-4-17)25-21(19)26-23(27-22)29-11-9-28(2)10-12-29/h3-8,16H,9-15H2,1-2H3/t16-/m0/s1
InChIKeyHOZQURZJWIMNGH-INIZCTEOSA-N
XLogP3.32
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57441926) is (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCN(C)CC2)nc2nc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is HOZQURZJWIMNGH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-16-15-31-14-13-30(16)22-19-7-8-20(17-3-5-18(24)6-4-17)25-21(19)26-23(27-22)29-11-9-28(2)10-12-29/h3-8,16H,9-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 438.96 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57441926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).