5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

C28H32N6O3 — CID 162645225

IUPAC5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)ccc1=O
InChIInChI=1S/C28H32N6O3/c1-28(2,36)17-33-15-21(13-29-33)26-30-23-8-6-19(20-7-9-25(35)32(3)14-20)12-22(23)27(31-26)34-10-11-37-16-24(34)18-4-5-18/h6-9,12-15,18,24,36H,4-5,10-11,16-17H2,1-3H3/t24-/m1/s1
InChIKeyITVFLLGMQVFCCR-XMMPIXPASA-N
MW500.60 g/mol
LogP3.25
Rot. Bonds6

About 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 162645225) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID162645225
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)ccc1=O
InChIInChI=1S/C28H32N6O3/c1-28(2,36)17-33-15-21(13-29-33)26-30-23-8-6-19(20-7-9-25(35)32(3)14-20)12-22(23)27(31-26)34-10-11-37-16-24(34)18-4-5-18/h6-9,12-15,18,24,36H,4-5,10-11,16-17H2,1-3H3/t24-/m1/s1
InChIKeyITVFLLGMQVFCCR-XMMPIXPASA-N
XLogP3.25
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (CID 162645225) is 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)ccc1=O.
What is the InChIKey of 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is ITVFLLGMQVFCCR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N6O3/c1-28(2,36)17-33-15-21(13-29-33)26-30-23-8-6-19(20-7-9-25(35)32(3)14-20)12-22(23)27(31-26)34-10-11-37-16-24(34)18-4-5-18/h6-9,12-15,18,24,36H,4-5,10-11,16-17H2,1-3H3/t24-/m1/s1.
What are the key properties of 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 500.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 162645225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).