N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C27H24FN5OS — CID 153038851

IUPACN-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C27H24FN5OS/c1-33(14-16-3-2-4-20(28)9-16)27(34)17-6-8-22-23(11-17)35-26-24(22)25(30-15-31-26)32-21-7-5-18-12-29-13-19(18)10-21/h2-5,7,9-10,13,15,17H,6,8,11-12,14H2,1H3,(H,30,31,32)
InChIKeyVFGWCQMCSACPCM-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.27
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 153038851) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID153038851
Molecular FormulaC27H24FN5OS
Molecular Weight485.59 g/mol
Exact Mass485.17
IUPAC NameN-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C27H24FN5OS/c1-33(14-16-3-2-4-20(28)9-16)27(34)17-6-8-22-23(11-17)35-26-24(22)25(30-15-31-26)32-21-7-5-18-12-29-13-19(18)10-21/h2-5,7,9-10,13,15,17H,6,8,11-12,14H2,1H3,(H,30,31,32)
InChIKeyVFGWCQMCSACPCM-UHFFFAOYSA-N
XLogP5.27
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

1-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 6539985
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
Thienopyrimidine deriv. 11
CID 6539972
Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 72
CID 6539979
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 74
CID 6539983
Thienopyrimidine deriv. 75
CID 6539984
Thienopyrimidine deriv. 12
CID 6539989
Thienopyrimidine deriv. 16
CID 6539993
Thienopyrimidine deriv. 17
CID 6539994
Thienopyrimidine deriv. 18
CID 6539995

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 153038851) is N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(Cc1cccc(F)c1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is VFGWCQMCSACPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS/c1-33(14-16-3-2-4-20(28)9-16)27(34)17-6-8-22-23(11-17)35-26-24(22)25(30-15-31-26)32-21-7-5-18-12-29-13-19(18)10-21/h2-5,7,9-10,13,15,17H,6,8,11-12,14H2,1H3,(H,30,31,32).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-(1H-isoindol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 153038851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).