[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C20H25N7O — CID 118428057

IUPAC[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCNCCCN(C)c1ccc(-c2ccnc(Nc3cncc(CO)c3)n2)cn1
InChIInChI=1S/C20H25N7O/c1-21-7-3-9-27(2)19-5-4-16(12-24-19)18-6-8-23-20(26-18)25-17-10-15(14-28)11-22-13-17/h4-6,8,10-13,21,28H,3,7,9,14H2,1-2H3,(H,23,25,26)
InChIKeyOPJUICAHGSAAQD-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.22
Rot. Bonds9

About [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol

[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 118428057) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
PubChem CID118428057
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCNCCCN(C)c1ccc(-c2ccnc(Nc3cncc(CO)c3)n2)cn1
InChIInChI=1S/C20H25N7O/c1-21-7-3-9-27(2)19-5-4-16(12-24-19)18-6-8-23-20(26-18)25-17-10-15(14-28)11-22-13-17/h4-6,8,10-13,21,28H,3,7,9,14H2,1-2H3,(H,23,25,26)
InChIKeyOPJUICAHGSAAQD-UHFFFAOYSA-N
XLogP2.22
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
tert-butyl 2-[4-[[5-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
CID 118427900
tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 58102772
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
CID 118427957
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
CID 118427708
tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 118427978
4-[6-(dimethylamino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 69231092
2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 118429405
N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
CID 24990525
methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
CID 118427851
2-[methyl-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]amino]ethanol
CID 10343482
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The IUPAC name of [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 118428057) is [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol.
What is the SMILES notation for [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The canonical SMILES for [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CNCCCN(C)c1ccc(-c2ccnc(Nc3cncc(CO)c3)n2)cn1.
What is the InChIKey of [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The InChIKey is OPJUICAHGSAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-21-7-3-9-27(2)19-5-4-16(12-24-19)18-6-8-23-20(26-18)25-17-10-15(14-28)11-22-13-17/h4-6,8,10-13,21,28H,3,7,9,14H2,1-2H3,(H,23,25,26).
What are the key properties of [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 379.47 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 118428057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).