N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine

C22H28N6O — CID 121440702

IUPACN'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cncc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)c1
InChIInChI=1S/C22H28N6O/c1-16(19-6-4-5-7-21(19)29-3)12-26-22-11-20(27-15-28-22)17-10-18(14-24-13-17)25-9-8-23-2/h4-7,10-11,13-16,23,25H,8-9,12H2,1-3H3,(H,26,27,28)/t16-/m1/s1
InChIKeyOJEMMSJDKWQPKW-MRXNPFEDSA-N
MW392.51 g/mol
LogP3.39
Rot. Bonds10

About N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine

N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine (PubChem CID 121440702) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine
PubChem CID121440702
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cncc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)c1
InChIInChI=1S/C22H28N6O/c1-16(19-6-4-5-7-21(19)29-3)12-26-22-11-20(27-15-28-22)17-10-18(14-24-13-17)25-9-8-23-2/h4-7,10-11,13-16,23,25H,8-9,12H2,1-3H3,(H,26,27,28)/t16-/m1/s1
InChIKeyOJEMMSJDKWQPKW-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'}

Analyze N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine 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

N'-[4-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
CID 118983343
6-(2-fluoro-4-pyridinyl)-N-[(2S)-2-(2-methoxyphenyl)propyl]pyrimidin-4-amine
CID 73213572
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-[2-(5-methyl-1,2,4-triazol-1-yl)-4-pyridinyl]pyrimidin-4-amine
CID 123375678
N-[2-(2-methoxyphenyl)propyl]-6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-amine
CID 123421438
6-(2-fluoro-4-pyridinyl)-N-[3-(2-methoxyphenyl)-2-methylbutyl]pyrimidin-4-amine
CID 123594938
N-[2-(4,5-difluoro-2-methoxyphenyl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
CID 73213576
4-[(2S)-1-[[6-[6-[ethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982553
4-[(2S)-1-[[6-[6-(dimethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982548
3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
CID 123446986
1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
CID 134289238
2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
CID 123442941

Frequently Asked Questions

What is the IUPAC name of N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine (CID 121440702) is N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine is CNCCNc1cncc(-c2cc(NC[C@@H](C)c3ccccc3OC)ncn2)c1.
What is the InChIKey of N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine?
The InChIKey is OJEMMSJDKWQPKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O/c1-16(19-6-4-5-7-21(19)29-3)12-26-22-11-20(27-15-28-22)17-10-18(14-24-13-17)25-9-8-23-2/h4-7,10-11,13-16,23,25H,8-9,12H2,1-3H3,(H,26,27,28)/t16-/m1/s1.
What are the key properties of N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine?
N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-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'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 121440702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).