N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C22H18N6OS — CID 18142744

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(NCc4ccc(-n5ccnc5)nc4)c23)cc1
InChIInChI=1S/C22H18N6OS/c1-29-17-5-3-16(4-6-17)18-12-30-22-20(18)21(26-13-27-22)25-11-15-2-7-19(24-10-15)28-9-8-23-14-28/h2-10,12-14H,11H2,1H3,(H,25,26,27)
InChIKeyYMYHKVXAHSMJGM-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.56
Rot. Bonds6

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18142744) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18142744
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(NCc4ccc(-n5ccnc5)nc4)c23)cc1
InChIInChI=1S/C22H18N6OS/c1-29-17-5-3-16(4-6-17)18-12-30-22-20(18)21(26-13-27-22)25-11-15-2-7-19(24-10-15)28-9-8-23-14-28/h2-10,12-14H,11H2,1H3,(H,25,26,27)
InChIKeyYMYHKVXAHSMJGM-UHFFFAOYSA-N
XLogP4.56
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 18142744) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2csc3ncnc(NCc4ccc(-n5ccnc5)nc4)c23)cc1.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YMYHKVXAHSMJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-29-17-5-3-16(4-6-17)18-12-30-22-20(18)21(26-13-27-22)25-11-15-2-7-19(24-10-15)28-9-8-23-14-28/h2-10,12-14H,11H2,1H3,(H,25,26,27).
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 414.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18142744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).