7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H16ClF3N6O — CID 171805451

IUPAC7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(Cc1ccc3c(c1)c1ncnc(Cl)c1n3CC(F)(F)F)C2
InChIInChI=1S/C20H16ClF3N6O/c21-18-17-16(26-10-27-18)13-5-11(1-2-15(13)30(17)8-20(22,23)24)6-29-4-3-12-14(7-29)25-9-28-19(12)31/h1-2,5,9-10H,3-4,6-8H2,(H,25,28,31)
InChIKeyVGSSEPFGYRYACT-UHFFFAOYSA-N
MW448.84 g/mol
LogP3.44
Rot. Bonds3

About 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 171805451) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID171805451
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(Cc1ccc3c(c1)c1ncnc(Cl)c1n3CC(F)(F)F)C2
InChIInChI=1S/C20H16ClF3N6O/c21-18-17-16(26-10-27-18)13-5-11(1-2-15(13)30(17)8-20(22,23)24)6-29-4-3-12-14(7-29)25-9-28-19(12)31/h1-2,5,9-10H,3-4,6-8H2,(H,25,28,31)
InChIKeyVGSSEPFGYRYACT-UHFFFAOYSA-N
XLogP3.44
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate
CID 177179893
2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
2-tert-butyl-7-[(4,6-dichloropyrimidin-5-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866465
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865382
7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 167942422
7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 69267923
8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole
CID 171805223

Frequently Asked Questions

What is the IUPAC name of 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 171805451) is 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1CCN(Cc1ccc3c(c1)c1ncnc(Cl)c1n3CC(F)(F)F)C2.
What is the InChIKey of 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VGSSEPFGYRYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c21-18-17-16(26-10-27-18)13-5-11(1-2-15(13)30(17)8-20(22,23)24)6-29-4-3-12-14(7-29)25-9-28-19(12)31/h1-2,5,9-10H,3-4,6-8H2,(H,25,28,31).
What are the key properties of 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.84 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171805451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).