4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide

C27H28F2N8O2S — CID 89465863

IUPAC4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESNC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C27H28F2N8O2S/c28-15-9-16(29)11-20(10-15)40-23-13-31-25-24(33-23)26(36-35-25)34-27(38)21-2-1-19(37-6-3-17(30)14-37)12-22(21)32-18-4-7-39-8-5-18/h1-2,9-13,17-18,32H,3-8,14,30H2,(H2,31,34,35,36,38)
InChIKeyIFZIKOOMKRTFKO-UHFFFAOYSA-N
MW566.64 g/mol
LogP4.16
Rot. Bonds7

About 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide

4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 89465863) has the molecular formula C27H28F2N8O2S and a molecular weight of 566.64 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID89465863
Molecular FormulaC27H28F2N8O2S
Molecular Weight566.64 g/mol
Exact Mass566.20
IUPAC Name4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESNC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C27H28F2N8O2S/c28-15-9-16(29)11-20(10-15)40-23-13-31-25-24(33-23)26(36-35-25)34-27(38)21-2-1-19(37-6-3-17(30)14-37)12-22(21)32-18-4-7-39-8-5-18/h1-2,9-13,17-18,32H,3-8,14,30H2,(H2,31,34,35,36,38)
InChIKeyIFZIKOOMKRTFKO-UHFFFAOYSA-N
XLogP4.16
TPSA134.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide (CID 89465863) is 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide is NC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)C1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is IFZIKOOMKRTFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2S/c28-15-9-16(29)11-20(10-15)40-23-13-31-25-24(33-23)26(36-35-25)34-27(38)21-2-1-19(37-6-3-17(30)14-37)12-22(21)32-18-4-7-39-8-5-18/h1-2,9-13,17-18,32H,3-8,14,30H2,(H2,31,34,35,36,38).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide?
4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 566.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 89465863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).