1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone

C32H30FN7OS — CID 59380470

IUPAC1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
SMILESCN(C)[C@H]1CCN(C(=O)Cc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C32H30FN7OS/c1-38(2)25-10-11-39(18-25)29(41)14-20-6-8-26-28(13-20)42-32-30(26)31(34-19-35-32)37-24-7-9-27-22(15-24)16-36-40(27)17-21-4-3-5-23(33)12-21/h3-9,12-13,15-16,19,25H,10-11,14,17-18H2,1-2H3,(H,34,35,37)/t25-/m0/s1
InChIKeyPRTPKXLCCVEBAQ-VWLOTQADSA-N
MW579.71 g/mol
LogP5.83
Rot. Bonds7

About 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone

1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone (PubChem CID 59380470) has the molecular formula C32H30FN7OS and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
PubChem CID59380470
Molecular FormulaC32H30FN7OS
Molecular Weight579.71 g/mol
Exact Mass579.22
IUPAC Name1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
SMILESCN(C)[C@H]1CCN(C(=O)Cc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C32H30FN7OS/c1-38(2)25-10-11-39(18-25)29(41)14-20-6-8-26-28(13-20)42-32-30(26)31(34-19-35-32)37-24-7-9-27-22(15-24)16-36-40(27)17-21-4-3-5-23(33)12-21/h3-9,12-13,15-16,19,25H,10-11,14,17-18H2,1-2H3,(H,34,35,37)/t25-/m0/s1
InChIKeyPRTPKXLCCVEBAQ-VWLOTQADSA-N
XLogP5.83
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone (CID 59380470) is 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone is CN(C)[C@H]1CCN(C(=O)Cc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1.
What is the InChIKey of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The InChIKey is PRTPKXLCCVEBAQ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30FN7OS/c1-38(2)25-10-11-39(18-25)29(41)14-20-6-8-26-28(13-20)42-32-30(26)31(34-19-35-32)37-24-7-9-27-22(15-24)16-36-40(27)17-21-4-3-5-23(33)12-21/h3-9,12-13,15-16,19,25H,10-11,14,17-18H2,1-2H3,(H,34,35,37)/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone has a molecular weight of 579.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 59380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).