1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C16H16F2N8O — CID 67971188

IUPAC1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(N4CCCC4)c23)c1F
InChIInChI=1S/C16H16F2N8O/c17-8-3-4-9(19)11(18)12(8)22-16(27)23-13-10-14(21-7-20-13)24-25-15(10)26-5-1-2-6-26/h3-4,7H,1-2,5-6,19H2,(H3,20,21,22,23,24,25,27)
InChIKeyIPGVOQKXATYIAN-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 67971188) has the molecular formula C16H16F2N8O and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID67971188
Molecular FormulaC16H16F2N8O
Molecular Weight374.36 g/mol
Exact Mass374.14
IUPAC Name1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(N4CCCC4)c23)c1F
InChIInChI=1S/C16H16F2N8O/c17-8-3-4-9(19)11(18)12(8)22-16(27)23-13-10-14(21-7-20-13)24-25-15(10)26-5-1-2-6-26/h3-4,7H,1-2,5-6,19H2,(H3,20,21,22,23,24,25,27)
InChIKeyIPGVOQKXATYIAN-UHFFFAOYSA-N
XLogP2.46
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 67971188) is 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(N4CCCC4)c23)c1F.
What is the InChIKey of 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is IPGVOQKXATYIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N8O/c17-8-3-4-9(19)11(18)12(8)22-16(27)23-13-10-14(21-7-20-13)24-25-15(10)26-5-1-2-6-26/h3-4,7H,1-2,5-6,19H2,(H3,20,21,22,23,24,25,27).
What are the key properties of 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 374.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 67971188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).