6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C27H25ClF2N8O — CID 164860286

IUPAC6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5cc(F)cc(F)c5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C27H25ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19H,5-6,11-12,31H2,1-2H3,(H,33,34)/t18-,19+,27+/m1/s1
InChIKeyQUMVNUDNXBBUJG-RYTUXRKISA-N
MW551.00 g/mol
LogP3.49
Rot. Bonds4

About 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 164860286) has the molecular formula C27H25ClF2N8O and a molecular weight of 551.00 g/mol. Its IUPAC name is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID164860286
Molecular FormulaC27H25ClF2N8O
Molecular Weight551.00 g/mol
Exact Mass550.18
IUPAC Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5cc(F)cc(F)c5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C27H25ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19H,5-6,11-12,31H2,1-2H3,(H,33,34)/t18-,19+,27+/m1/s1
InChIKeyQUMVNUDNXBBUJG-RYTUXRKISA-N
XLogP3.49
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

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CID 171663828
CID 146307640
CID 146307640
CID 146307656
CID 146307656
CID 146307713
CID 146307713
CID 164860240
CID 164860240
CID 164860922
CID 164860922
CID 170430874
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CID 175618901

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 164860286) is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5cc(F)cc(F)c5)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is QUMVNUDNXBBUJG-RYTUXRKISA-N. The full InChI is InChI=1S/C27H25ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19H,5-6,11-12,31H2,1-2H3,(H,33,34)/t18-,19+,27+/m1/s1.
What are the key properties of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 551.00 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 164860286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).