1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea

C21H17N7O3 — CID 121073012

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N7O3/c29-21(27-16-6-7-17-18(10-16)31-13-30-17)26-15-4-2-14(3-5-15)25-19-11-20(23-12-22-19)28-9-1-8-24-28/h1-12H,13H2,(H,22,23,25)(H2,26,27,29)
InChIKeyBVIAUNPUIVUSOC-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.78
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 121073012) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID121073012
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N7O3/c29-21(27-16-6-7-17-18(10-16)31-13-30-17)26-15-4-2-14(3-5-15)25-19-11-20(23-12-22-19)28-9-1-8-24-28/h1-12H,13H2,(H,22,23,25)(H2,26,27,29)
InChIKeyBVIAUNPUIVUSOC-UHFFFAOYSA-N
XLogP3.78
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]oxolane-3-carboxamide
CID 122290663
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 122290582
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
4-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122290710
2-(4-methoxyphenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290600
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122290573
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122290654
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 121073012) is 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is O=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is BVIAUNPUIVUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c29-21(27-16-6-7-17-18(10-16)31-13-30-17)26-15-4-2-14(3-5-15)25-19-11-20(23-12-22-19)28-9-1-8-24-28/h1-12H,13H2,(H,22,23,25)(H2,26,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 415.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 121073012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).