N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine

C27H33N5O3 — CID 3795947

IUPACN-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cccc(CN(CCCN2CCOCC2)c2ncnc3c2[nH]c2ccc(C)cc23)c1OC
InChIInChI=1S/C27H33N5O3/c1-19-8-9-22-21(16-19)24-25(30-22)27(29-18-28-24)32(11-5-10-31-12-14-35-15-13-31)17-20-6-4-7-23(33-2)26(20)34-3/h4,6-9,16,18,30H,5,10-15,17H2,1-3H3
InChIKeyNHDQGXRKRUWOCF-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.17
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine

N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 3795947) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID3795947
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1cccc(CN(CCCN2CCOCC2)c2ncnc3c2[nH]c2ccc(C)cc23)c1OC
InChIInChI=1S/C27H33N5O3/c1-19-8-9-22-21(16-19)24-25(30-22)27(29-18-28-24)32(11-5-10-31-12-14-35-15-13-31)17-20-6-4-7-23(33-2)26(20)34-3/h4,6-9,16,18,30H,5,10-15,17H2,1-3H3
InChIKeyNHDQGXRKRUWOCF-UHFFFAOYSA-N
XLogP4.17
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-N-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 4298985
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine
CID 3839973
8-methoxy-3-(2-morpholin-4-ylethyl)quinazolin-4-one
CID 39782631
N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 4520546
4-[3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]propyl]morpholine
CID 170870431
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581736
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4552747
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899787
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
7-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195171
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
4-[2-[2-methoxy-6-[(4-methoxy-3-methylphenyl)methyl]phenoxy]ethyl]morpholine
CID 137342586

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 3795947) is N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine is COc1cccc(CN(CCCN2CCOCC2)c2ncnc3c2[nH]c2ccc(C)cc23)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is NHDQGXRKRUWOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-19-8-9-22-21(16-19)24-25(30-22)27(29-18-28-24)32(11-5-10-31-12-14-35-15-13-31)17-20-6-4-7-23(33-2)26(20)34-3/h4,6-9,16,18,30H,5,10-15,17H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 475.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 3795947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).