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

C20H14ClF3N4OS — CID 18686827

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C20H14ClF3N4OS/c1-29-15-5-4-11(7-14(15)21)9-26-18-13-8-16(20(22,23)24)30-19(13)28-17(27-18)12-3-2-6-25-10-12/h2-8,10H,9H2,1H3,(H,26,27,28)
InChIKeyYKXXFPNZZLTUCQ-UHFFFAOYSA-N
MW450.87 g/mol
LogP6.05
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18686827) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18686827
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C20H14ClF3N4OS/c1-29-15-5-4-11(7-14(15)21)9-26-18-13-8-16(20(22,23)24)30-19(13)28-17(27-18)12-3-2-6-25-10-12/h2-8,10H,9H2,1H3,(H,26,27,28)
InChIKeyYKXXFPNZZLTUCQ-UHFFFAOYSA-N
XLogP6.05
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18686827) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2nc(-c3cccnc3)nc3sc(C(F)(F)F)cc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YKXXFPNZZLTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-29-15-5-4-11(7-14(15)21)9-26-18-13-8-16(20(22,23)24)30-19(13)28-17(27-18)12-3-2-6-25-10-12/h2-8,10H,9H2,1H3,(H,26,27,28).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 450.87 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).