[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate

C31H29N7O5S — CID 155166829

IUPAC[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate
SMILESC[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(OS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C31H29N7O5S/c1-18(28-25(20-9-7-8-19(12-20)16-37(2)3)23-10-5-6-11-24(23)31(39)42-28)38-30-26(29(32)34-17-35-30)27(36-38)21-13-22(15-33-14-21)43-44(4,40)41/h5-15,17-18H,16H2,1-4H3,(H2,32,34,35)/t18-/m0/s1
InChIKeyVSVDHFSTYFBAMQ-SFHVURJKSA-N
MW611.68 g/mol
LogP4.25
Rot. Bonds8

About [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate

[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate (PubChem CID 155166829) has the molecular formula C31H29N7O5S and a molecular weight of 611.68 g/mol. Its IUPAC name is [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate
PubChem CID155166829
Molecular FormulaC31H29N7O5S
Molecular Weight611.68 g/mol
Exact Mass611.20
IUPAC Name[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate
SMILESC[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(OS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C31H29N7O5S/c1-18(28-25(20-9-7-8-19(12-20)16-37(2)3)23-10-5-6-11-24(23)31(39)42-28)38-30-26(29(32)34-17-35-30)27(36-38)21-13-22(15-33-14-21)43-44(4,40)41/h5-15,17-18H,16H2,1-4H3,(H2,32,34,35)/t18-/m0/s1
InChIKeyVSVDHFSTYFBAMQ-SFHVURJKSA-N
XLogP4.25
TPSA159.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate?
The IUPAC name of [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate (CID 155166829) is [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate.
What is the SMILES notation for [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate?
The canonical SMILES for [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate is C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(OS(C)(=O)=O)c2)c2c(N)ncnc21.
What is the InChIKey of [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate?
The InChIKey is VSVDHFSTYFBAMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29N7O5S/c1-18(28-25(20-9-7-8-19(12-20)16-37(2)3)23-10-5-6-11-24(23)31(39)42-28)38-30-26(29(32)34-17-35-30)27(36-38)21-13-22(15-33-14-21)43-44(4,40)41/h5-15,17-18H,16H2,1-4H3,(H2,32,34,35)/t18-/m0/s1.
What are the key properties of [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate?
[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate has a molecular weight of 611.68 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate is sourced from PubChem (CID 155166829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).