3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C22H26N10S — CID 42602734

IUPAC3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc(/C=C/CN5CCN(C)CC5)nc4)nc3N)ncnc12
InChIInChI=1S/C22H26N10S/c1-15-13-33-19-18(15)25-14-26-20(19)32-21(23)28-22(29-32)27-17-6-5-16(24-12-17)4-3-7-31-10-8-30(2)9-11-31/h3-6,12-14H,7-11H2,1-2H3,(H3,23,27,28,29)/b4-3+
InChIKeyYLWDXZGPODUNRE-ONEGZZNKSA-N
MW462.59 g/mol
LogP2.56
Rot. Bonds6

About 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 42602734) has the molecular formula C22H26N10S and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID42602734
Molecular FormulaC22H26N10S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC Name3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc(/C=C/CN5CCN(C)CC5)nc4)nc3N)ncnc12
InChIInChI=1S/C22H26N10S/c1-15-13-33-19-18(15)25-14-26-20(19)32-21(23)28-22(29-32)27-17-6-5-16(24-12-17)4-3-7-31-10-8-30(2)9-11-31/h3-6,12-14H,7-11H2,1-2H3,(H3,23,27,28,29)/b4-3+
InChIKeyYLWDXZGPODUNRE-ONEGZZNKSA-N
XLogP2.56
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 42601962
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine
CID 25157428
3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 69267569
3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 69020479
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
CID 42601632
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 77278895
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 42602515
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 68966031
3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 68969557
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,2,4-triazole-3,5-diamine
CID 42601800
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid
CID 87760093
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 42602514

Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 42602734) is 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(/C=C/CN5CCN(C)CC5)nc4)nc3N)ncnc12.
What is the InChIKey of 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is YLWDXZGPODUNRE-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H26N10S/c1-15-13-33-19-18(15)25-14-26-20(19)32-21(23)28-22(29-32)27-17-6-5-16(24-12-17)4-3-7-31-10-8-30(2)9-11-31/h3-6,12-14H,7-11H2,1-2H3,(H3,23,27,28,29)/b4-3+.
What are the key properties of 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 462.59 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42602734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).