N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

C42H38N15O2S+ — CID 146389079

IUPACN-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3c[n+](-c4c(Nc5cc(C)nc(-c6ccc(C(=O)N7Cc8ccccc8C7)nc6)n5)n[nH]c4C)cs3)nc2)n1
InChIInChI=1S/C42H37N15O2S/c1-23-13-34(48-36-15-25(3)52-54-36)49-38(46-23)27-9-11-32(43-16-27)41(58)45-18-31-21-57(22-60-31)37-26(4)53-55-40(37)51-35-14-24(2)47-39(50-35)28-10-12-33(44-17-28)42(59)56-19-29-7-5-6-8-30(29)20-56/h5-17,21-22H,18-20H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,58,59)/p+1
InChIKeyYLDPACWONDLLJR-UHFFFAOYSA-O
MW816.94 g/mol
LogP5.98
Rot. Bonds11

About N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 146389079) has the molecular formula C42H38N15O2S+ and a molecular weight of 816.94 g/mol. Its IUPAC name is N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID146389079
Molecular FormulaC42H38N15O2S+
Molecular Weight816.94 g/mol
Exact Mass816.30
IUPAC NameN-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3c[n+](-c4c(Nc5cc(C)nc(-c6ccc(C(=O)N7Cc8ccccc8C7)nc6)n5)n[nH]c4C)cs3)nc2)n1
InChIInChI=1S/C42H37N15O2S/c1-23-13-34(48-36-15-25(3)52-54-36)49-38(46-23)27-9-11-32(43-16-27)41(58)45-18-31-21-57(22-60-31)37-26(4)53-55-40(37)51-35-14-24(2)47-39(50-35)28-10-12-33(44-17-28)42(59)56-19-29-7-5-6-8-30(29)20-56/h5-17,21-22H,18-20H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,58,59)/p+1
InChIKeyYLDPACWONDLLJR-UHFFFAOYSA-O
XLogP5.98
TPSA212.05 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.94
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 146389079) is N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3c[n+](-c4c(Nc5cc(C)nc(-c6ccc(C(=O)N7Cc8ccccc8C7)nc6)n5)n[nH]c4C)cs3)nc2)n1.
What is the InChIKey of N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is YLDPACWONDLLJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H37N15O2S/c1-23-13-34(48-36-15-25(3)52-54-36)49-38(46-23)27-9-11-32(43-16-27)41(58)45-18-31-21-57(22-60-31)37-26(4)53-55-40(37)51-35-14-24(2)47-39(50-35)28-10-12-33(44-17-28)42(59)56-19-29-7-5-6-8-30(29)20-56/h5-17,21-22H,18-20H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,58,59)/p+1.
What are the key properties of N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 816.94 g/mol, XLogP of 5.98, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[[2-[6-(1,3-dihydroisoindole-2-carbonyl)-3-pyridinyl]-6-methylpyrimidin-4-yl]amino]-5-methyl-1H-pyrazol-4-yl]-1,3-thiazol-3-ium-5-yl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146389079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).