tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate

C25H32N6O3 — CID 118427957

IUPACtert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O3/c1-25(2,3)34-24(33)31(4)14-6-12-26-22-10-9-19(16-28-22)21-11-13-27-23(30-21)29-20-8-5-7-18(15-20)17-32/h5,7-11,13,15-16,32H,6,12,14,17H2,1-4H3,(H,26,28)(H,27,29,30)
InChIKeyWIJLLNZQZMOJID-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.44
Rot. Bonds9

About tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate (PubChem CID 118427957) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
PubChem CID118427957
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O3/c1-25(2,3)34-24(33)31(4)14-6-12-26-22-10-9-19(16-28-22)21-11-13-27-23(30-21)29-20-8-5-7-18(15-20)17-32/h5,7-11,13,15-16,32H,6,12,14,17H2,1-4H3,(H,26,28)(H,27,29,30)
InChIKeyWIJLLNZQZMOJID-UHFFFAOYSA-N
XLogP4.44
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate 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

tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 58102772
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
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
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
[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 118428057
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434
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
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane
CID 144936689
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid
CID 118428077
tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
CID 58102630
2-[[2-[3-(dimethylamino)anilino]pyrimidin-4-yl]amino]ethanol
CID 117086718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate (CID 118427957) is tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate is CN(CCCNc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate?
The InChIKey is WIJLLNZQZMOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-25(2,3)34-24(33)31(4)14-6-12-26-22-10-9-19(16-28-22)21-11-13-27-23(30-21)29-20-8-5-7-18(15-20)17-32/h5,7-11,13,15-16,32H,6,12,14,17H2,1-4H3,(H,26,28)(H,27,29,30).
What are the key properties of tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate has a molecular weight of 464.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 118427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).