N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C31H30FN7S — CID 59380467

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(CCc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C31H30FN7S/c1-37-11-13-38(14-12-37)10-9-21-5-7-26-28(16-21)40-31-29(26)30(33-20-34-31)36-25-6-8-27-23(17-25)18-35-39(27)19-22-3-2-4-24(32)15-22/h2-8,15-18,20H,9-14,19H2,1H3,(H,33,34,36)
InChIKeyQDYDDPPTONGPFR-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.92
Rot. Bonds7

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 59380467) has the molecular formula C31H30FN7S and a molecular weight of 551.70 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID59380467
Molecular FormulaC31H30FN7S
Molecular Weight551.70 g/mol
Exact Mass551.23
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(CCc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C31H30FN7S/c1-37-11-13-38(14-12-37)10-9-21-5-7-26-28(16-21)40-31-29(26)30(33-20-34-31)36-25-6-8-27-23(17-25)18-35-39(27)19-22-3-2-4-24(32)15-22/h2-8,15-18,20H,9-14,19H2,1H3,(H,33,34,36)
InChIKeyQDYDDPPTONGPFR-UHFFFAOYSA-N
XLogP5.92
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 59380467) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN1CCN(CCc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QDYDDPPTONGPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7S/c1-37-11-13-38(14-12-37)10-9-21-5-7-26-28(16-21)40-31-29(26)30(33-20-34-31)36-25-6-8-27-23(17-25)18-35-39(27)19-22-3-2-4-24(32)15-22/h2-8,15-18,20H,9-14,19H2,1H3,(H,33,34,36).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 551.70 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59380467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).