1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one

C26H31N5O3 — CID 147898145

IUPAC1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C26H31N5O3/c1-4-23(32)20-7-5-6-19(14-20)22-9-8-21-24(27-22)28-26(31-11-13-34-16-18(31)3)29-25(21)30-10-12-33-15-17(30)2/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyIDSIOWLAIKITPX-ROUUACIJSA-N
MW461.57 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one

1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one (PubChem CID 147898145) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one
PubChem CID147898145
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C26H31N5O3/c1-4-23(32)20-7-5-6-19(14-20)22-9-8-21-24(27-22)28-26(31-11-13-34-16-18(31)3)29-25(21)30-10-12-33-15-17(30)2/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyIDSIOWLAIKITPX-ROUUACIJSA-N
XLogP3.73
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one?
The IUPAC name of 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one (CID 147898145) is 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one is CCC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.
What is the InChIKey of 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one?
The InChIKey is IDSIOWLAIKITPX-ROUUACIJSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-4-23(32)20-7-5-6-19(14-20)22-9-8-21-24(27-22)28-26(31-11-13-34-16-18(31)3)29-25(21)30-10-12-33-15-17(30)2/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one?
1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one has a molecular weight of 461.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 147898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).