2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine

C22H33N5O2 — CID 92638526

IUPAC2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
SMILESCNCc1cc(NC)nc([C@@H]2CCCN2Cc2ccc(OC)c(OC(C)C)c2)n1
InChIInChI=1S/C22H33N5O2/c1-15(2)29-20-11-16(8-9-19(20)28-5)14-27-10-6-7-18(27)22-25-17(13-23-3)12-21(24-4)26-22/h8-9,11-12,15,18,23H,6-7,10,13-14H2,1-5H3,(H,24,25,26)/t18-/m0/s1
InChIKeyODAUTZITRZSKAH-SFHVURJKSA-N
MW399.54 g/mol
LogP3.37
Rot. Bonds9

About 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine

2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine (PubChem CID 92638526) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
PubChem CID92638526
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
SMILESCNCc1cc(NC)nc([C@@H]2CCCN2Cc2ccc(OC)c(OC(C)C)c2)n1
InChIInChI=1S/C22H33N5O2/c1-15(2)29-20-11-16(8-9-19(20)28-5)14-27-10-6-7-18(27)22-25-17(13-23-3)12-21(24-4)26-22/h8-9,11-12,15,18,23H,6-7,10,13-14H2,1-5H3,(H,24,25,26)/t18-/m0/s1
InChIKeyODAUTZITRZSKAH-SFHVURJKSA-N
XLogP3.37
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096311
2-(2-methoxyphenoxy)-1-[2-[4-(methylamino)-6-(methylaminomethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110092362
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809492
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 127244806
5-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 53009623
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
3-[(2R)-1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732388

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine (CID 92638526) is 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine is CNCc1cc(NC)nc([C@@H]2CCCN2Cc2ccc(OC)c(OC(C)C)c2)n1.
What is the InChIKey of 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
The InChIKey is ODAUTZITRZSKAH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15(2)29-20-11-16(8-9-19(20)28-5)14-27-10-6-7-18(27)22-25-17(13-23-3)12-21(24-4)26-22/h8-9,11-12,15,18,23H,6-7,10,13-14H2,1-5H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine?
2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine has a molecular weight of 399.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine is sourced from PubChem (CID 92638526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).