N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide

C26H33N7O3 — CID 156560916

IUPACN-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CNC(=O)c2cnn(C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C26H33N7O3/c1-7-21(34)32(6)10-11-36-23-22(29-16-30-24(23)27)18-8-9-19(17(2)12-18)13-28-25(35)20-14-31-33(15-20)26(3,4)5/h7-9,12,14-16H,1,10-11,13H2,2-6H3,(H,28,35)(H2,27,29,30)
InChIKeyJCWFZOCBTRHLGW-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.94
Rot. Bonds9

About N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide

N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide (PubChem CID 156560916) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide
PubChem CID156560916
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC NameN-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CNC(=O)c2cnn(C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C26H33N7O3/c1-7-21(34)32(6)10-11-36-23-22(29-16-30-24(23)27)18-8-9-19(17(2)12-18)13-28-25(35)20-14-31-33(15-20)26(3,4)5/h7-9,12,14-16H,1,10-11,13H2,2-6H3,(H,28,35)(H2,27,29,30)
InChIKeyJCWFZOCBTRHLGW-UHFFFAOYSA-N
XLogP2.94
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[[2-methyl-4-[5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 156561092
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 162725222
1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 132968619
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 123538553
4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 74221489
N-[(2,4-dimethylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86925542
1-tert-butyl-N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
CID 166117393
1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 156561080
5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 144863054
1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
CID 162725118

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide (CID 156560916) is N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide is C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CNC(=O)c2cnn(C(C)(C)C)c2)c(C)c1.
What is the InChIKey of N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide?
The InChIKey is JCWFZOCBTRHLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-7-21(34)32(6)10-11-36-23-22(29-16-30-24(23)27)18-8-9-19(17(2)12-18)13-28-25(35)20-14-31-33(15-20)26(3,4)5/h7-9,12,14-16H,1,10-11,13H2,2-6H3,(H,28,35)(H2,27,29,30).
What are the key properties of N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide?
N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-2-methylphenyl]methyl]-1-tert-butylpyrazole-4-carboxamide is sourced from PubChem (CID 156560916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).