N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine

C27H32N4 — CID 139821497

IUPACN-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine
SMILESCCCN(CC1CC1)c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C
InChIInChI=1S/C27H32N4/c1-6-13-30(16-21-11-12-21)26-24-22-9-7-8-10-23(22)31(27(24)29-20(5)28-26)25-18(3)14-17(2)15-19(25)4/h7-10,14-15,21H,6,11-13,16H2,1-5H3
InChIKeyVLLAPVQSPAEXJX-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.43
Rot. Bonds6

About N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine

N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine (PubChem CID 139821497) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine
PubChem CID139821497
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC NameN-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine
SMILESCCCN(CC1CC1)c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C
InChIInChI=1S/C27H32N4/c1-6-13-30(16-21-11-12-21)26-24-22-9-7-8-10-23(22)31(27(24)29-20(5)28-26)25-18(3)14-17(2)15-19(25)4/h7-10,14-15,21H,6,11-13,16H2,1-5H3
InChIKeyVLLAPVQSPAEXJX-UHFFFAOYSA-N
XLogP6.43
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-2-(dimethylamino)-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-4-yl]acetamide
CID 15491214
N-(cyclopropylmethyl)-N-propyl-4-(2,4,6-trimethylphenyl)naphthalen-1-amine
CID 22952147
2-chloro-N-(cyclopropylmethyl)-N-propylquinazolin-4-amine
CID 55081167
4-N-(cyclopropylmethyl)-6-N,2-dimethyl-4-N-propylpyrimidine-4,6-diamine
CID 80800000
N-(cyclopropylmethyl)-2-methyl-7-phenyl-N-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;ethane
CID 142998785
4-(2-aminopropyl)-2-methyl-9-(2,4,6-trimethylphenyl)pyrido[2,3-b]indol-3-amine
CID 154449797
2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 70128482
N-(cyclobutylmethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine
CID 20780145
4-(aminomethyl)-N-(cyclopropylmethyl)-N-propylisoquinolin-1-amine
CID 106775573
N-(cyclopropylmethyl)-3,3,3-trifluoro-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine
CID 20780074
2-[cyclopropylmethyl(propyl)amino]quinoline-3-carboxylic acid
CID 61441562
2-N-(cyclopropylmethyl)-6-methyl-4-N-phenyl-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 10827877

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine (CID 139821497) is N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine is CCCN(CC1CC1)c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine?
The InChIKey is VLLAPVQSPAEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4/c1-6-13-30(16-21-11-12-21)26-24-22-9-7-8-10-23(22)31(27(24)29-20(5)28-26)25-18(3)14-17(2)15-19(25)4/h7-10,14-15,21H,6,11-13,16H2,1-5H3.
What are the key properties of N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine?
N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine has a molecular weight of 412.58 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 139821497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).