(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C27H31N7O2 — CID 57463681

IUPAC(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(Cn4ccnc4)c3)nc2n1
InChIInChI=1S/C27H31N7O2/c1-19-16-35-12-10-33(19)26-23-6-7-24(22-5-3-4-21(14-22)15-32-9-8-28-18-32)29-25(23)30-27(31-26)34-11-13-36-17-20(34)2/h3-9,14,18-20H,10-13,15-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyBOKIHQZAKKRILZ-PMACEKPBSA-N
MW485.59 g/mol
LogP3.39
Rot. Bonds5

About (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57463681) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57463681
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(Cn4ccnc4)c3)nc2n1
InChIInChI=1S/C27H31N7O2/c1-19-16-35-12-10-33(19)26-23-6-7-24(22-5-3-4-21(14-22)15-32-9-8-28-18-32)29-25(23)30-27(31-26)34-11-13-36-17-20(34)2/h3-9,14,18-20H,10-13,15-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyBOKIHQZAKKRILZ-PMACEKPBSA-N
XLogP3.39
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57463681) is (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(Cn4ccnc4)c3)nc2n1.
What is the InChIKey of (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is BOKIHQZAKKRILZ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-19-16-35-12-10-33(19)26-23-6-7-24(22-5-3-4-21(14-22)15-32-9-8-28-18-32)29-25(23)30-27(31-26)34-11-13-36-17-20(34)2/h3-9,14,18-20H,10-13,15-17H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 485.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[3-(imidazol-1-ylmethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57463681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).