[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol

C19H16ClFN4O2 — CID 177265516

IUPAC[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol
SMILESCOc1ccc(CO)cc1Cn1c2ccc(F)cc2c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H16ClFN4O2/c1-27-15-5-2-10(9-26)6-11(15)8-25-14-4-3-12(21)7-13(14)16-17(25)18(20)24-19(22)23-16/h2-7,26H,8-9H2,1H3,(H2,22,23,24)
InChIKeyRPKOIYWPNJYDQW-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.51
Rot. Bonds4

About [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol

[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol (PubChem CID 177265516) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol.

Molecular Properties

Compound Name[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol
PubChem CID177265516
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Name[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol
SMILESCOc1ccc(CO)cc1Cn1c2ccc(F)cc2c2nc(N)nc(Cl)c21
InChIInChI=1S/C19H16ClFN4O2/c1-27-15-5-2-10(9-26)6-11(15)8-25-14-4-3-12(21)7-13(14)16-17(25)18(20)24-19(22)23-16/h2-7,26H,8-9H2,1H3,(H2,22,23,24)
InChIKeyRPKOIYWPNJYDQW-UHFFFAOYSA-N
XLogP3.51
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol with MolForge

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Related Compounds

[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol
CID 177317320
[1-[(5-chloro-2-methoxyphenyl)methyl]-5-fluoroindazol-3-yl]methanol
CID 66859436
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
1-[(5-chloro-2-methoxyphenyl)methyl]-5-fluoroindole
CID 63852001
3-[(5-fluoro-2-methoxyphenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 95482065
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbenzimidazol-2-one
CID 24609427
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
2-[5-[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 177317549
(6,9-diethylcarbazol-3-yl)methanol;(9-ethyl-6-fluorocarbazol-3-yl)methanol;propane
CID 143174379

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol?
The IUPAC name of [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol (CID 177265516) is [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol.
What is the SMILES notation for [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol?
The canonical SMILES for [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol is COc1ccc(CO)cc1Cn1c2ccc(F)cc2c2nc(N)nc(Cl)c21.
What is the InChIKey of [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol?
The InChIKey is RPKOIYWPNJYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c1-27-15-5-2-10(9-26)6-11(15)8-25-14-4-3-12(21)7-13(14)16-17(25)18(20)24-19(22)23-16/h2-7,26H,8-9H2,1H3,(H2,22,23,24).
What are the key properties of [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol?
[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol has a molecular weight of 386.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol is sourced from PubChem (CID 177265516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).