(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one

C34H46N8O4S — CID 143876859

IUPAC(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(C2CCN(C(=O)[C@@H](C)N3CCCC3)CC2)c(C)cc1NC1=NC2CC=NN2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1
InChIInChI=1S/C34H46N8O4S/c1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40/h6-7,10-11,15,20-22,24-25,31H,8-9,12-14,16-19H2,1-5H3,(H2,36,37,38,39)/t24-,31?/m1/s1
InChIKeyNLVPOJRKSJTDJW-LZDHLTRGSA-N
MW662.86 g/mol
LogP4.64
Rot. Bonds8

About (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one

(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 143876859) has the molecular formula C34H46N8O4S and a molecular weight of 662.86 g/mol. Its IUPAC name is (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
PubChem CID143876859
Molecular FormulaC34H46N8O4S
Molecular Weight662.86 g/mol
Exact Mass662.34
IUPAC Name(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(C2CCN(C(=O)[C@@H](C)N3CCCC3)CC2)c(C)cc1NC1=NC2CC=NN2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1
InChIInChI=1S/C34H46N8O4S/c1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40/h6-7,10-11,15,20-22,24-25,31H,8-9,12-14,16-19H2,1-5H3,(H2,36,37,38,39)/t24-,31?/m1/s1
InChIKeyNLVPOJRKSJTDJW-LZDHLTRGSA-N
XLogP4.64
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one
CID 143876854
5-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]pentan-1-one
CID 58375433
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
CID 88934781
CID 88934781
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
(5R)-5,6-dihydroxy-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]hexan-1-one
CID 58375436
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one (CID 143876859) is (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one is COc1cc(C2CCN(C(=O)[C@@H](C)N3CCCC3)CC2)c(C)cc1NC1=NC2CC=NN2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1.
What is the InChIKey of (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NLVPOJRKSJTDJW-LZDHLTRGSA-N. The full InChI is InChI=1S/C34H46N8O4S/c1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40/h6-7,10-11,15,20-22,24-25,31H,8-9,12-14,16-19H2,1-5H3,(H2,36,37,38,39)/t24-,31?/m1/s1.
What are the key properties of (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one?
(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 662.86 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 143876859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).