4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine

C30H31F2N5O3 — CID 57442088

IUPAC4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(N3CCOCC3)c3ccc(-c4ccc(OCc5ccc(F)c(F)c5)cc4)nc3n2)CC(C)O1
InChIInChI=1S/C30H31F2N5O3/c1-19-16-37(17-20(2)40-19)30-34-28-24(29(35-30)36-11-13-38-14-12-36)8-10-27(33-28)22-4-6-23(7-5-22)39-18-21-3-9-25(31)26(32)15-21/h3-10,15,19-20H,11-14,16-18H2,1-2H3
InChIKeyKQGLQWZJPLDQJP-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.00
Rot. Bonds6

About 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine

4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine (PubChem CID 57442088) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
PubChem CID57442088
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(N3CCOCC3)c3ccc(-c4ccc(OCc5ccc(F)c(F)c5)cc4)nc3n2)CC(C)O1
InChIInChI=1S/C30H31F2N5O3/c1-19-16-37(17-20(2)40-19)30-34-28-24(29(35-30)36-11-13-38-14-12-36)8-10-27(33-28)22-4-6-23(7-5-22)39-18-21-3-9-25(31)26(32)15-21/h3-10,15,19-20H,11-14,16-18H2,1-2H3
InChIKeyKQGLQWZJPLDQJP-UHFFFAOYSA-N
XLogP5.00
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine (CID 57442088) is 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine is CC1CN(c2nc(N3CCOCC3)c3ccc(-c4ccc(OCc5ccc(F)c(F)c5)cc4)nc3n2)CC(C)O1.
What is the InChIKey of 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The InChIKey is KQGLQWZJPLDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-19-16-37(17-20(2)40-19)30-34-28-24(29(35-30)36-11-13-38-14-12-36)8-10-27(33-28)22-4-6-23(7-5-22)39-18-21-3-9-25(31)26(32)15-21/h3-10,15,19-20H,11-14,16-18H2,1-2H3.
What are the key properties of 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine has a molecular weight of 547.61 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[(3,4-difluorophenyl)methoxy]phenyl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 57442088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).