(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol

C25H24FN5O3 — CID 90387773

IUPAC(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N[C@H](CO)c3ccc(F)cc3)c12
InChIInChI=1S/C25H24FN5O3/c1-12-22(13(2)34-31-12)18-9-19-17(10-21(18)33-4)23-24(29-19)27-14(3)28-25(23)30-20(11-32)15-5-7-16(26)8-6-15/h5-10,20,32H,11H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1
InChIKeyFJYDYFXRFAYPOW-HXUWFJFHSA-N
MW461.50 g/mol
LogP4.98
Rot. Bonds6

About (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol

(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 90387773) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID90387773
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N[C@H](CO)c3ccc(F)cc3)c12
InChIInChI=1S/C25H24FN5O3/c1-12-22(13(2)34-31-12)18-9-19-17(10-21(18)33-4)23-24(29-19)27-14(3)28-25(23)30-20(11-32)15-5-7-16(26)8-6-15/h5-10,20,32H,11H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1
InChIKeyFJYDYFXRFAYPOW-HXUWFJFHSA-N
XLogP4.98
TPSA109.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol (CID 90387773) is (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N[C@H](CO)c3ccc(F)cc3)c12.
What is the InChIKey of (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is FJYDYFXRFAYPOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-12-22(13(2)34-31-12)18-9-19-17(10-21(18)33-4)23-24(29-19)27-14(3)28-25(23)30-20(11-32)15-5-7-16(26)8-6-15/h5-10,20,32H,11H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1.
What are the key properties of (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol?
(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 461.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 90387773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).