N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C18H13ClF3N5OS — CID 18460283

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3cccn3)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C18H13ClF3N5OS/c1-28-13-4-3-10(7-12(13)19)9-23-15-11-8-14(18(20,21)22)29-16(11)26-17(25-15)27-6-2-5-24-27/h2-8H,9H2,1H3,(H,23,25,26)
InChIKeyOPRIKNUKYZLBRD-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.17
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460283) has the molecular formula C18H13ClF3N5OS and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460283
Molecular FormulaC18H13ClF3N5OS
Molecular Weight439.85 g/mol
Exact Mass439.05
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3cccn3)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C18H13ClF3N5OS/c1-28-13-4-3-10(7-12(13)19)9-23-15-11-8-14(18(20,21)22)29-16(11)26-17(25-15)27-6-2-5-24-27/h2-8H,9H2,1H3,(H,23,25,26)
InChIKeyOPRIKNUKYZLBRD-UHFFFAOYSA-N
XLogP5.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460283) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2nc(-n3cccn3)nc3sc(C(F)(F)F)cc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OPRIKNUKYZLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5OS/c1-28-13-4-3-10(7-12(13)19)9-23-15-11-8-14(18(20,21)22)29-16(11)26-17(25-15)27-6-2-5-24-27/h2-8H,9H2,1H3,(H,23,25,26).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 439.85 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).