3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C25H28Cl2N10S — CID 87649946

IUPAC3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4cnc(N5CCN([C@H]6CC7CCC6C7)CC5)c(Cl)c4)nc3N)nc(Cl)nc12
InChIInChI=1S/C25H28Cl2N10S/c1-13-12-38-20-19(13)31-23(27)32-22(20)37-24(28)33-25(34-37)30-16-10-17(26)21(29-11-16)36-6-4-35(5-7-36)18-9-14-2-3-15(18)8-14/h10-12,14-15,18H,2-9H2,1H3,(H3,28,30,33,34)/t14?,15?,18-/m0/s1
InChIKeyDPJFUERCQGZGNS-JMLCCBQJSA-N
MW571.54 g/mol
LogP4.92
Rot. Bonds5

About 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 87649946) has the molecular formula C25H28Cl2N10S and a molecular weight of 571.54 g/mol. Its IUPAC name is 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID87649946
Molecular FormulaC25H28Cl2N10S
Molecular Weight571.54 g/mol
Exact Mass570.16
IUPAC Name3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4cnc(N5CCN([C@H]6CC7CCC6C7)CC5)c(Cl)c4)nc3N)nc(Cl)nc12
InChIInChI=1S/C25H28Cl2N10S/c1-13-12-38-20-19(13)31-23(27)32-22(20)37-24(28)33-25(34-37)30-16-10-17(26)21(29-11-16)36-6-4-35(5-7-36)18-9-14-2-3-15(18)8-14/h10-12,14-15,18H,2-9H2,1H3,(H3,28,30,33,34)/t14?,15?,18-/m0/s1
InChIKeyDPJFUERCQGZGNS-JMLCCBQJSA-N
XLogP4.92
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[6-[(3S)-4-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 87760641
3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 87760848
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
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-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile
CID 68969107
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine
CID 25106928
3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
CID 87760797
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-(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-[3-(diethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 42602515
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
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

Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 87649946) is 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4cnc(N5CCN([C@H]6CC7CCC6C7)CC5)c(Cl)c4)nc3N)nc(Cl)nc12.
What is the InChIKey of 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is DPJFUERCQGZGNS-JMLCCBQJSA-N. The full InChI is InChI=1S/C25H28Cl2N10S/c1-13-12-38-20-19(13)31-23(27)32-22(20)37-24(28)33-25(34-37)30-16-10-17(26)21(29-11-16)36-6-4-35(5-7-36)18-9-14-2-3-15(18)8-14/h10-12,14-15,18H,2-9H2,1H3,(H3,28,30,33,34)/t14?,15?,18-/m0/s1.
What are the key properties of 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 571.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-[4-[(2S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-chloro-3-pyridinyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87649946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).