N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine

C27H31F3N8S — CID 58333747

IUPACN-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCC3CCN(Cc4ccccc4)C3)nc2s1
InChIInChI=1S/C27H31F3N8S/c1-2-6-20-13-21-23(37-11-12-38-22(17-37)34-35-25(38)27(28,29)30)32-26(33-24(21)39-20)31-14-19-9-10-36(16-19)15-18-7-4-3-5-8-18/h3-5,7-8,13,19H,2,6,9-12,14-17H2,1H3,(H,31,32,33)
InChIKeyWKBHECMFLJOPOU-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.21
Rot. Bonds8

About N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine

N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 58333747) has the molecular formula C27H31F3N8S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID58333747
Molecular FormulaC27H31F3N8S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC NameN-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCC3CCN(Cc4ccccc4)C3)nc2s1
InChIInChI=1S/C27H31F3N8S/c1-2-6-20-13-21-23(37-11-12-38-22(17-37)34-35-25(38)27(28,29)30)32-26(33-24(21)39-20)31-14-19-9-10-36(16-19)15-18-7-4-3-5-8-18/h3-5,7-8,13,19H,2,6,9-12,14-17H2,1H3,(H,31,32,33)
InChIKeyWKBHECMFLJOPOU-UHFFFAOYSA-N
XLogP5.21
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine (CID 58333747) is N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCC3CCN(Cc4ccccc4)C3)nc2s1.
What is the InChIKey of N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is WKBHECMFLJOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8S/c1-2-6-20-13-21-23(37-11-12-38-22(17-37)34-35-25(38)27(28,29)30)32-26(33-24(21)39-20)31-14-19-9-10-36(16-19)15-18-7-4-3-5-8-18/h3-5,7-8,13,19H,2,6,9-12,14-17H2,1H3,(H,31,32,33).
What are the key properties of N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 556.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-3-yl)methyl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58333747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).