N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine

C25H26ClN5O — CID 166597101

IUPACN-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Nc2ccc(Cl)cc2)cc(N2CCc3[nH]c4c(OC)cccc4c3C2)n1
InChIInChI=1S/C25H26ClN5O/c1-3-5-22-29-23(27-17-10-8-16(26)9-11-17)14-24(30-22)31-13-12-20-19(15-31)18-6-4-7-21(32-2)25(18)28-20/h4,6-11,14,28H,3,5,12-13,15H2,1-2H3,(H,27,29,30)
InChIKeyKPFBJKLSHJYZPS-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.88
Rot. Bonds6

About N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine

N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine (PubChem CID 166597101) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine
PubChem CID166597101
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(Nc2ccc(Cl)cc2)cc(N2CCc3[nH]c4c(OC)cccc4c3C2)n1
InChIInChI=1S/C25H26ClN5O/c1-3-5-22-29-23(27-17-10-8-16(26)9-11-17)14-24(30-22)31-13-12-20-19(15-31)18-6-4-7-21(32-2)25(18)28-20/h4,6-11,14,28H,3,5,12-13,15H2,1-2H3,(H,27,29,30)
InChIKeyKPFBJKLSHJYZPS-UHFFFAOYSA-N
XLogP5.88
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56712173
N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide
CID 166597088
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
[1-[6-(1H-indazol-6-ylamino)-2-propylpyrimidin-4-yl]piperidin-4-yl]-(4-methoxy-3-methylphenyl)methanone
CID 166597104
N-cyclopentyl-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 110667981
(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyridin-2-ylmethanone
CID 110667856
6-hydrazinyl-N-(4-methoxyphenyl)-2-propylpyrimidin-4-amine
CID 80947745
6-chloro-N-(3-chlorophenyl)-2-propylpyrimidin-4-amine
CID 80938749
4-N-(4-methoxyphenyl)-2-propylpyrimidine-4,6-diamine
CID 80946490
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
CID 110667941
4-N-(3-chlorophenyl)-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80945010

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine (CID 166597101) is N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine is CCCc1nc(Nc2ccc(Cl)cc2)cc(N2CCc3[nH]c4c(OC)cccc4c3C2)n1.
What is the InChIKey of N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine?
The InChIKey is KPFBJKLSHJYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-3-5-22-29-23(27-17-10-8-16(26)9-11-17)14-24(30-22)31-13-12-20-19(15-31)18-6-4-7-21(32-2)25(18)28-20/h4,6-11,14,28H,3,5,12-13,15H2,1-2H3,(H,27,29,30).
What are the key properties of N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine?
N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine has a molecular weight of 447.97 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-propylpyrimidin-4-amine is sourced from PubChem (CID 166597101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).