2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide

C25H34N8O2 — CID 59758135

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8O2/c1-4-33(5-2)13-12-26-24(34)16-35-20-10-8-19(9-11-20)28-25-27-17(3)14-22(30-25)29-23-15-21(31-32-23)18-6-7-18/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyHORSTNVJYWUWSR-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.71
Rot. Bonds13

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 59758135) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID59758135
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8O2/c1-4-33(5-2)13-12-26-24(34)16-35-20-10-8-19(9-11-20)28-25-27-17(3)14-22(30-25)29-23-15-21(31-32-23)18-6-7-18/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyHORSTNVJYWUWSR-UHFFFAOYSA-N
XLogP3.71
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
CID 143702251
3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide
CID 11720982
2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 45111333
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 59758114
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
CID 11642224
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 59757942
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 11612585
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide (CID 59758135) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is HORSTNVJYWUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-4-33(5-2)13-12-26-24(34)16-35-20-10-8-19(9-11-20)28-25-27-17(3)14-22(30-25)29-23-15-21(31-32-23)18-6-7-18/h8-11,14-15,18H,4-7,12-13,16H2,1-3H3,(H,26,34)(H3,27,28,29,30,31,32).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 478.60 g/mol, XLogP of 3.71, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 59758135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).