N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide

C22H19N5O3 — CID 155519249

IUPACN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2noc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C22H19N5O3/c1-2-18(29)25-16-10-6-9-15(11-16)20-19-21(23-13-24-22(19)30-27-20)26-17(12-28)14-7-4-3-5-8-14/h2-11,13,17,28H,1,12H2,(H,25,29)(H,23,24,26)/t17-/m1/s1
InChIKeyRATDPSGRLABQHT-QGZVFWFLSA-N
MW401.43 g/mol
LogP3.55
Rot. Bonds7

About N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide

N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 155519249) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide
PubChem CID155519249
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2noc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C22H19N5O3/c1-2-18(29)25-16-10-6-9-15(11-16)20-19-21(23-13-24-22(19)30-27-20)26-17(12-28)14-7-4-3-5-8-14/h2-11,13,17,28H,1,12H2,(H,25,29)(H,23,24,26)/t17-/m1/s1
InChIKeyRATDPSGRLABQHT-QGZVFWFLSA-N
XLogP3.55
TPSA113.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-{[3-(4-Fluorophenyl)isoxazolo[5,4-d]pyrimidin-4-yl]amino}butan-1-ol
CID 20924767
2-{[3-(4-Fluorophenyl)isoxazolo[5,4-D]pyrimidin-4-YL]amino}-2-methyl-1-propanol
CID 20924768
2-{Ethyl[3-(4-fluorophenyl)isoxazolo[5,4-d]pyrimidin-4-yl]amino}ethanol
CID 20924775
Methyl 2-{[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-D]pyrimidin-4-YL]amino}-3-hydroxypropanoate
CID 22334826
1-(4-(4-Aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 10025788
1-(4-(4-Aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-m-tolylurea
CID 10067064
1-(4-(4-Aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-(3-ethylphenyl)urea
CID 10362034
1-(4-(4-Aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 10409523
(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 46855360
3-(3-chlorophenyl)-N-cyclohexylisoxazolo[5,4-d]pyrimidin-4-amine
CID 16009357
3-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16009415
3-(4-chlorophenyl)-N-[2-(4-methylphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16009422

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 155519249) is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2noc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.
What is the InChIKey of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The InChIKey is RATDPSGRLABQHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-2-18(29)25-16-10-6-9-15(11-16)20-19-21(23-13-24-22(19)30-27-20)26-17(12-28)14-7-4-3-5-8-14/h2-11,13,17,28H,1,12H2,(H,25,29)(H,23,24,26)/t17-/m1/s1.
What are the key properties of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 401.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-[1,2]oxazolo[5,4-d]pyrimidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155519249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).