N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine

C19H21ClF3N5 — CID 171805319

IUPACN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C19H21ClF3N5/c1-27-6-4-13(5-7-27)24-9-12-2-3-15-14(8-12)16-17(18(20)26-11-25-16)28(15)10-19(21,22)23/h2-3,8,11,13,24H,4-7,9-10H2,1H3
InChIKeyDCXLAWUAGIXKHQ-UHFFFAOYSA-N
MW411.86 g/mol
LogP3.98
Rot. Bonds4

About N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine

N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine (PubChem CID 171805319) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
PubChem CID171805319
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC NameN-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C19H21ClF3N5/c1-27-6-4-13(5-7-27)24-9-12-2-3-15-14(8-12)16-17(18(20)26-11-25-16)28(15)10-19(21,22)23/h2-3,8,11,13,24H,4-7,9-10H2,1H3
InChIKeyDCXLAWUAGIXKHQ-UHFFFAOYSA-N
XLogP3.98
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine with MolForge

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Related Compounds

4-chloro-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-amine
CID 171805337
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321
N-[[7-chloro-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine
CID 150795999
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
CID 171805253
N-[(3-chlorophenyl)methyl]-1-methylazepan-4-amine
CID 65070501
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
CID 171805210
1-methyl-N-[(4-trimethylsilylphenyl)methyl]piperidin-4-amine
CID 103437564
N-[(4-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43772111
N-[[4-(4-chlorophenyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 23614409
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43216489

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine (CID 171805319) is N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine is CN1CCC(NCc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1.
What is the InChIKey of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine?
The InChIKey is DCXLAWUAGIXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c1-27-6-4-13(5-7-27)24-9-12-2-3-15-14(8-12)16-17(18(20)26-11-25-16)28(15)10-19(21,22)23/h2-3,8,11,13,24H,4-7,9-10H2,1H3.
What are the key properties of N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine?
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine has a molecular weight of 411.86 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 171805319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).