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

C27H33ClN10S — CID 87760641

IUPAC3-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
SMILESCc1cc(Nc2nc(N)n(-c3nc(Cl)nc4c(C)csc34)n2)cnc1N1CCN([C@H]2CC3CCC2C3)[C@@H](C)C1
InChIInChI=1S/C27H33ClN10S/c1-14-8-19(11-30-23(14)36-6-7-37(16(3)12-36)20-10-17-4-5-18(20)9-17)31-27-34-26(29)38(35-27)24-22-21(15(2)13-39-22)32-25(28)33-24/h8,11,13,16-18,20H,4-7,9-10,12H2,1-3H3,(H3,29,31,34,35)/t16-,17?,18?,20-/m0/s1
InChIKeyVHGREDURKMTEHO-NNZWXOEDSA-N
MW565.15 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 87760641) has the molecular formula C27H33ClN10S and a molecular weight of 565.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID87760641
Molecular FormulaC27H33ClN10S
Molecular Weight565.15 g/mol
Exact Mass564.23
IUPAC Name3-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
SMILESCc1cc(Nc2nc(N)n(-c3nc(Cl)nc4c(C)csc34)n2)cnc1N1CCN([C@H]2CC3CCC2C3)[C@@H](C)C1
InChIInChI=1S/C27H33ClN10S/c1-14-8-19(11-30-23(14)36-6-7-37(16(3)12-36)20-10-17-4-5-18(20)9-17)31-27-34-26(29)38(35-27)24-22-21(15(2)13-39-22)32-25(28)33-24/h8,11,13,16-18,20H,4-7,9-10,12H2,1-3H3,(H3,29,31,34,35)/t16-,17?,18?,20-/m0/s1
InChIKeyVHGREDURKMTEHO-NNZWXOEDSA-N
XLogP4.96
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.15
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(N)n(-c3nc(Cl)nc4c(C)csc34)n2)cnc1N1CCN([C@H]2CC3CCC2C3)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is VHGREDURKMTEHO-NNZWXOEDSA-N. The full InChI is InChI=1S/C27H33ClN10S/c1-14-8-19(11-30-23(14)36-6-7-37(16(3)12-36)20-10-17-4-5-18(20)9-17)31-27-34-26(29)38(35-27)24-22-21(15(2)13-39-22)32-25(28)33-24/h8,11,13,16-18,20H,4-7,9-10,12H2,1-3H3,(H3,29,31,34,35)/t16-,17?,18?,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 565.15 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87760641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).