4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C19H18F3N5O3S2 — CID 50997132

IUPAC4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1c(F)ccc(NS(=O)(=O)CCCF)c1F)c1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C19H18F3N5O3S2/c20-6-1-7-32(29,30)27-13-5-4-12(21)16(14(13)22)26-19(28)11-8-31-17-15(11)23-9-24-18(17)25-10-2-3-10/h4-5,8-10,27H,1-3,6-7H2,(H,26,28)(H,23,24,25)
InChIKeyUSWXIZYNFZAKIK-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.90
Rot. Bonds9

About 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50997132) has the molecular formula C19H18F3N5O3S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50997132
Molecular FormulaC19H18F3N5O3S2
Molecular Weight485.51 g/mol
Exact Mass485.08
IUPAC Name4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1c(F)ccc(NS(=O)(=O)CCCF)c1F)c1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C19H18F3N5O3S2/c20-6-1-7-32(29,30)27-13-5-4-12(21)16(14(13)22)26-19(28)11-8-31-17-15(11)23-9-24-18(17)25-10-2-3-10/h4-5,8-10,27H,1-3,6-7H2,(H,26,28)(H,23,24,25)
InChIKeyUSWXIZYNFZAKIK-UHFFFAOYSA-N
XLogP3.90
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50997132) is 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is O=C(Nc1c(F)ccc(NS(=O)(=O)CCCF)c1F)c1csc2c(NC3CC3)ncnc12.
What is the InChIKey of 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is USWXIZYNFZAKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S2/c20-6-1-7-32(29,30)27-13-5-4-12(21)16(14(13)22)26-19(28)11-8-31-17-15(11)23-9-24-18(17)25-10-2-3-10/h4-5,8-10,27H,1-3,6-7H2,(H,26,28)(H,23,24,25).
What are the key properties of 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50997132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).