2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine

C22H31N5O3 — CID 92638524

IUPAC2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
SMILESCNCc1cc(NC)nc([C@@H]2CCCN2Cc2cc3c(cc2OC)OCCCO3)n1
InChIInChI=1S/C22H31N5O3/c1-23-13-16-11-21(24-2)26-22(25-16)17-6-4-7-27(17)14-15-10-19-20(12-18(15)28-3)30-9-5-8-29-19/h10-12,17,23H,4-9,13-14H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyYTGVXMHQFRXLFQ-KRWDZBQOSA-N
MW413.52 g/mol
LogP2.74
Rot. Bonds7

About 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine

2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine (PubChem CID 92638524) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
PubChem CID92638524
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
SMILESCNCc1cc(NC)nc([C@@H]2CCCN2Cc2cc3c(cc2OC)OCCCO3)n1
InChIInChI=1S/C22H31N5O3/c1-23-13-16-11-21(24-2)26-22(25-16)17-6-4-7-27(17)14-15-10-19-20(12-18(15)28-3)30-9-5-8-29-19/h10-12,17,23H,4-9,13-14H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyYTGVXMHQFRXLFQ-KRWDZBQOSA-N
XLogP2.74
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
CID 110259503
N-methyl-6-(methylaminomethyl)-2-[1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-amine
CID 110092348
2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
CID 92638526
N-[[2-[(2R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624250
2-(2-methoxyphenoxy)-1-[2-[4-(methylamino)-6-(methylaminomethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110092362
2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99927338
3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624873
6-[(2R)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylpyrazin-2-amine
CID 124951210
6-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylpyrazin-2-amine
CID 124951209
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133111369
(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 29233775

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine (CID 92638524) is 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine is CNCc1cc(NC)nc([C@@H]2CCCN2Cc2cc3c(cc2OC)OCCCO3)n1.
What is the InChIKey of 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The InChIKey is YTGVXMHQFRXLFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-23-13-16-11-21(24-2)26-22(25-16)17-6-4-7-27(17)14-15-10-19-20(12-18(15)28-3)30-9-5-8-29-19/h10-12,17,23H,4-9,13-14H2,1-3H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine has a molecular weight of 413.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine is sourced from PubChem (CID 92638524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).