8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one

C28H31N7O3 — CID 171500467

IUPAC8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESCO[C@H]1CNC[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C28H31N7O3/c1-37-24-17-29-14-21(24)18-35-26-20(13-23(27(35)36)19-5-3-2-4-6-19)15-31-28(33-26)32-22-7-8-25(30-16-22)34-9-11-38-12-10-34/h2-8,13,15-16,21,24,29H,9-12,14,17-18H2,1H3,(H,31,32,33)/t21-,24+/m1/s1
InChIKeyDMUBQZFBRHLBKU-QPPBQGQZSA-N
MW513.60 g/mol
LogP2.67
Rot. Bonds7

About 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one

8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171500467) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
PubChem CID171500467
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESCO[C@H]1CNC[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C28H31N7O3/c1-37-24-17-29-14-21(24)18-35-26-20(13-23(27(35)36)19-5-3-2-4-6-19)15-31-28(33-26)32-22-7-8-25(30-16-22)34-9-11-38-12-10-34/h2-8,13,15-16,21,24,29H,9-12,14,17-18H2,1H3,(H,31,32,33)/t21-,24+/m1/s1
InChIKeyDMUBQZFBRHLBKU-QPPBQGQZSA-N
XLogP2.67
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one (CID 171500467) is 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one is CO[C@H]1CNC[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21.
What is the InChIKey of 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DMUBQZFBRHLBKU-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-37-24-17-29-14-21(24)18-35-26-20(13-23(27(35)36)19-5-3-2-4-6-19)15-31-28(33-26)32-22-7-8-25(30-16-22)34-9-11-38-12-10-34/h2-8,13,15-16,21,24,29H,9-12,14,17-18H2,1H3,(H,31,32,33)/t21-,24+/m1/s1.
What are the key properties of 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?
8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 513.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]methyl]-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171500467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).