N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide

C21H24N8OS — CID 70820849

IUPACN-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide
SMILESCc1cc(Nc2nc(NC3CC3)nc(Sc3ccc(N(C)C(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C21H24N8OS/c1-12-11-17(28-27-12)23-20-24-19(22-14-5-6-14)25-21(26-20)31-16-9-7-15(8-10-16)29(2)18(30)13-3-4-13/h7-11,13-14H,3-6H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeySKEQUKCJAJLBND-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.75
Rot. Bonds8

About N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide

N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide (PubChem CID 70820849) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide
PubChem CID70820849
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC NameN-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide
SMILESCc1cc(Nc2nc(NC3CC3)nc(Sc3ccc(N(C)C(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C21H24N8OS/c1-12-11-17(28-27-12)23-20-24-19(22-14-5-6-14)25-21(26-20)31-16-9-7-15(8-10-16)29(2)18(30)13-3-4-13/h7-11,13-14H,3-6H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeySKEQUKCJAJLBND-UHFFFAOYSA-N
XLogP3.75
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide (CID 70820849) is N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide is Cc1cc(Nc2nc(NC3CC3)nc(Sc3ccc(N(C)C(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide?
The InChIKey is SKEQUKCJAJLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-12-11-17(28-27-12)23-20-24-19(22-14-5-6-14)25-21(26-20)31-16-9-7-15(8-10-16)29(2)18(30)13-3-4-13/h7-11,13-14H,3-6H2,1-2H3,(H3,22,23,24,25,26,27,28).
What are the key properties of N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide?
N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide has a molecular weight of 436.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyclopropylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 70820849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).