N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine

C22H28N6O — CID 118983343

IUPACN'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)ccn1
InChIInChI=1S/C22H28N6O/c1-16(18-6-4-5-7-20(18)29-3)14-26-22-13-19(27-15-28-22)17-8-9-24-21(12-17)25-11-10-23-2/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H,24,25)(H,26,27,28)/t16-/m1/s1
InChIKeyAJNPGIOMUDRMSW-MRXNPFEDSA-N
MW392.51 g/mol
LogP3.39
Rot. Bonds10

About N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine

N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine (PubChem CID 118983343) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
PubChem CID118983343
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)ccn1
InChIInChI=1S/C22H28N6O/c1-16(18-6-4-5-7-20(18)29-3)14-26-22-13-19(27-15-28-22)17-8-9-24-21(12-17)25-11-10-23-2/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H,24,25)(H,26,27,28)/t16-/m1/s1
InChIKeyAJNPGIOMUDRMSW-MRXNPFEDSA-N
XLogP3.39
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-4-pyridinyl)-N-[(2S)-2-(2-methoxyphenyl)propyl]pyrimidin-4-amine
CID 73213572
N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine
CID 121440702
N-[2-(2-methoxyphenyl)propyl]-6-[2-(5-methyl-1,2,4-triazol-1-yl)-4-pyridinyl]pyrimidin-4-amine
CID 123375678
2-[[4-[6-[[3-(2-methoxyphenyl)-2,2-dimethylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]ethanol
CID 144832012
6-(2-fluoro-4-pyridinyl)-N-[3-(2-methoxyphenyl)-2-methylbutyl]pyrimidin-4-amine
CID 123594938
(2S)-2-[[4-[6-[[2-ethyl-3-(2-methoxyphenyl)butyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
CID 134288956
2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
CID 123881772
N-[2-(2-methoxyphenyl)propyl]-6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-amine
CID 123421438
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
N-[2-(2-methoxyphenyl)ethyl]-6-[2-(2H-tetrazol-5-ylamino)-4-pyridinyl]pyrimidin-4-amine
CID 123137691
8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 123592013
6-N-[(2-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855280

Frequently Asked Questions

What is the IUPAC name of N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine (CID 118983343) is N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine is CNCCNc1cc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)ccn1.
What is the InChIKey of N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The InChIKey is AJNPGIOMUDRMSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O/c1-16(18-6-4-5-7-20(18)29-3)14-26-22-13-19(27-15-28-22)17-8-9-24-21(12-17)25-11-10-23-2/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H,24,25)(H,26,27,28)/t16-/m1/s1.
What are the key properties of N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine has a molecular weight of 392.51 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 118983343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).