[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate

C23H25N5O4 — CID 59703406

IUPAC[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1
InChIInChI=1S/C23H25N5O4/c1-14-13-31-12-11-28(14)21-18-9-10-19(17-7-5-4-6-8-17)24-20(18)25-23(26-21)27-22(30)15(2)32-16(3)29/h4-10,14-15H,11-13H2,1-3H3,(H,24,25,26,27,30)/t14-,15?/m0/s1
InChIKeyBQDPTUSOTVLDOT-MLCCFXAWSA-N
MW435.48 g/mol
LogP2.81
Rot. Bonds5

About [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate

[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 59703406) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate
PubChem CID59703406
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1
InChIInChI=1S/C23H25N5O4/c1-14-13-31-12-11-28(14)21-18-9-10-19(17-7-5-4-6-8-17)24-20(18)25-23(26-21)27-22(30)15(2)32-16(3)29/h4-10,14-15H,11-13H2,1-3H3,(H,24,25,26,27,30)/t14-,15?/m0/s1
InChIKeyBQDPTUSOTVLDOT-MLCCFXAWSA-N
XLogP2.81
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate (CID 59703406) is [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1.
What is the InChIKey of [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate?
The InChIKey is BQDPTUSOTVLDOT-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14-13-31-12-11-28(14)21-18-9-10-19(17-7-5-4-6-8-17)24-20(18)25-23(26-21)27-22(30)15(2)32-16(3)29/h4-10,14-15H,11-13H2,1-3H3,(H,24,25,26,27,30)/t14-,15?/m0/s1.
What are the key properties of [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate?
[1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 435.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 59703406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).