N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide

C38H43ClN14O3S3 — CID 168958967

IUPACN-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCc1ccnc(-n2c(=S)[nH]c3sc(C)c(C#CC(=O)NCCOCCN4C=C(CSc5nc(NCCN)c6c(n5)N(Cc5ccc(Cl)cc5)N(C)N6)N(C)N4)c3c2=O)c1
InChIInChI=1S/C38H43ClN14O3S3/c1-23-11-13-41-29(19-23)53-36(55)31-28(24(2)59-35(31)46-38(53)57)9-10-30(54)42-15-17-56-18-16-51-21-27(49(3)48-51)22-58-37-44-33(43-14-12-40)32-34(45-37)52(50(4)47-32)20-25-5-7-26(39)8-6-25/h5-8,11,13,19,21,47-48H,12,14-18,20,22,40H2,1-4H3,(H,42,54)(H,46,57)(H,43,44,45)
InChIKeyPJGQDHGAAAXKDU-UHFFFAOYSA-N
MW875.51 g/mol
LogP3.91
Rot. Bonds15

About N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide

N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide (PubChem CID 168958967) has the molecular formula C38H43ClN14O3S3 and a molecular weight of 875.51 g/mol. Its IUPAC name is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
PubChem CID168958967
Molecular FormulaC38H43ClN14O3S3
Molecular Weight875.51 g/mol
Exact Mass874.25
IUPAC NameN-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCc1ccnc(-n2c(=S)[nH]c3sc(C)c(C#CC(=O)NCCOCCN4C=C(CSc5nc(NCCN)c6c(n5)N(Cc5ccc(Cl)cc5)N(C)N6)N(C)N4)c3c2=O)c1
InChIInChI=1S/C38H43ClN14O3S3/c1-23-11-13-41-29(19-23)53-36(55)31-28(24(2)59-35(31)46-38(53)57)9-10-30(54)42-15-17-56-18-16-51-21-27(49(3)48-51)22-58-37-44-33(43-14-12-40)32-34(45-37)52(50(4)47-32)20-25-5-7-26(39)8-6-25/h5-8,11,13,19,21,47-48H,12,14-18,20,22,40H2,1-4H3,(H,42,54)(H,46,57)(H,43,44,45)
InChIKeyPJGQDHGAAAXKDU-UHFFFAOYSA-N
XLogP3.91
TPSA189.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.51
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The IUPAC name of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide (CID 168958967) is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide.
What is the SMILES notation for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The canonical SMILES for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide is Cc1ccnc(-n2c(=S)[nH]c3sc(C)c(C#CC(=O)NCCOCCN4C=C(CSc5nc(NCCN)c6c(n5)N(Cc5ccc(Cl)cc5)N(C)N6)N(C)N4)c3c2=O)c1.
What is the InChIKey of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The InChIKey is PJGQDHGAAAXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN14O3S3/c1-23-11-13-41-29(19-23)53-36(55)31-28(24(2)59-35(31)46-38(53)57)9-10-30(54)42-15-17-56-18-16-51-21-27(49(3)48-51)22-58-37-44-33(43-14-12-40)32-34(45-37)52(50(4)47-32)20-25-5-7-26(39)8-6-25/h5-8,11,13,19,21,47-48H,12,14-18,20,22,40H2,1-4H3,(H,42,54)(H,46,57)(H,43,44,45).
What are the key properties of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide has a molecular weight of 875.51 g/mol, XLogP of 3.91, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]-2-methyl-1H-triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-3-methyl-2H-triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide is sourced from PubChem (CID 168958967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).