2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C25H29N5O3 — CID 122186890

IUPAC2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C25H29N5O3/c31-17-23(18-5-2-1-3-6-18)30-12-4-11-29-16-19(15-22(29)24(30)32)21-7-10-26-25(28-21)27-20-8-13-33-14-9-20/h1-3,5-7,10,15-16,20,23,31H,4,8-9,11-14,17H2,(H,26,27,28)/t23-/m1/s1
InChIKeyQGLYANQKQKONGT-HSZRJFAPSA-N
MW447.54 g/mol
LogP3.12
Rot. Bonds6

About 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 122186890) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID122186890
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C25H29N5O3/c31-17-23(18-5-2-1-3-6-18)30-12-4-11-29-16-19(15-22(29)24(30)32)21-7-10-26-25(28-21)27-20-8-13-33-14-9-20/h1-3,5-7,10,15-16,20,23,31H,4,8-9,11-14,17H2,(H,26,27,28)/t23-/m1/s1
InChIKeyQGLYANQKQKONGT-HSZRJFAPSA-N
XLogP3.12
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 122186890) is 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is QGLYANQKQKONGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-17-23(18-5-2-1-3-6-18)30-12-4-11-29-16-19(15-22(29)24(30)32)21-7-10-26-25(28-21)27-20-8-13-33-14-9-20/h1-3,5-7,10,15-16,20,23,31H,4,8-9,11-14,17H2,(H,26,27,28)/t23-/m1/s1.
What are the key properties of 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 447.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 122186890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).