4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine

C18H13ClF3N5 — CID 171805337

IUPAC4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine
SMILESFC(F)(F)Cn1c2ccc(NCc3ccccn3)cc2c2ncnc(Cl)c21
InChIInChI=1S/C18H13ClF3N5/c19-17-16-15(25-10-26-17)13-7-11(24-8-12-3-1-2-6-23-12)4-5-14(13)27(16)9-18(20,21)22/h1-7,10,24H,8-9H2
InChIKeyMSWSALCAKICPLC-UHFFFAOYSA-N
MW391.78 g/mol
LogP4.81
Rot. Bonds4

About 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine

4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine (PubChem CID 171805337) has the molecular formula C18H13ClF3N5 and a molecular weight of 391.78 g/mol. Its IUPAC name is 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine.

Molecular Properties

Compound Name4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine
PubChem CID171805337
Molecular FormulaC18H13ClF3N5
Molecular Weight391.78 g/mol
Exact Mass391.08
IUPAC Name4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine
SMILESFC(F)(F)Cn1c2ccc(NCc3ccccn3)cc2c2ncnc(Cl)c21
InChIInChI=1S/C18H13ClF3N5/c19-17-16-15(25-10-26-17)13-7-11(24-8-12-3-1-2-6-23-12)4-5-14(13)27(16)9-18(20,21)22/h1-7,10,24H,8-9H2
InChIKeyMSWSALCAKICPLC-UHFFFAOYSA-N
XLogP4.81
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
CID 171805333
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
4-(pyridin-2-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109212905
N-(pyridin-2-ylmethyl)-3-pyridin-2-yloxyaniline
CID 75518345
4-(4-phenylphenyl)-N-(pyridin-2-ylmethyl)aniline
CID 101246794
4-N-(3,5-dichlorophenyl)-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112860699
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
2-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 81272878
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
6-fluoro-N-(pyridin-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 59987542
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(pyridin-2-ylmethylamino)acetamide
CID 108999180

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine?
The IUPAC name of 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine (CID 171805337) is 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine.
What is the SMILES notation for 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine?
The canonical SMILES for 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine is FC(F)(F)Cn1c2ccc(NCc3ccccn3)cc2c2ncnc(Cl)c21.
What is the InChIKey of 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine?
The InChIKey is MSWSALCAKICPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5/c19-17-16-15(25-10-26-17)13-7-11(24-8-12-3-1-2-6-23-12)4-5-14(13)27(16)9-18(20,21)22/h1-7,10,24H,8-9H2.
What are the key properties of 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine?
4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine has a molecular weight of 391.78 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine is sourced from PubChem (CID 171805337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).