N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide

C37H37N11O6S — CID 123403674

IUPACN-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(C)Nc1cc(Cc2nn3c(NC4CC4)cc(-c4cccc(N(C)S(C)(=O)=O)c4)nc3c2C=C2CC(=O)NC2=O)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C37H37N11O6S/c1-19(2)39-30-16-25(41-34-23(18-38-47(30)34)10-21-13-32(49)43-36(21)51)15-29-27(12-22-14-33(50)44-37(22)52)35-42-28(17-31(48(35)45-29)40-24-8-9-24)20-6-5-7-26(11-20)46(3)55(4,53)54/h5-7,10-12,16-19,24,39-40H,8-9,13-15H2,1-4H3,(H,43,49,51)(H,44,50,52)
InChIKeyULBQBYRQKYXATA-UHFFFAOYSA-N
MW763.84 g/mol
LogP2.68
Rot. Bonds11

About N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide

N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 123403674) has the molecular formula C37H37N11O6S and a molecular weight of 763.84 g/mol. Its IUPAC name is N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID123403674
Molecular FormulaC37H37N11O6S
Molecular Weight763.84 g/mol
Exact Mass763.26
IUPAC NameN-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(C)Nc1cc(Cc2nn3c(NC4CC4)cc(-c4cccc(N(C)S(C)(=O)=O)c4)nc3c2C=C2CC(=O)NC2=O)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C37H37N11O6S/c1-19(2)39-30-16-25(41-34-23(18-38-47(30)34)10-21-13-32(49)43-36(21)51)15-29-27(12-22-14-33(50)44-37(22)52)35-42-28(17-31(48(35)45-29)40-24-8-9-24)20-6-5-7-26(11-20)46(3)55(4,53)54/h5-7,10-12,16-19,24,39-40H,8-9,13-15H2,1-4H3,(H,43,49,51)(H,44,50,52)
InChIKeyULBQBYRQKYXATA-UHFFFAOYSA-N
XLogP2.68
TPSA214.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.84
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554752
N-[1-(4-cyclopropylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555265
N-[1-(5-cyclopropyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90271946
N-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554753
N-[1-[5-[1-(methylamino)ethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556294
N-[1-[5-[(1R)-1-aminoethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328192
N-[1-[5-[(1S)-1-aminoethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328246
N-[3-[3-(methanesulfonamido)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328402
N-[1-(1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90271908
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196461
(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196633
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196718

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide (CID 123403674) is N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide is CC(C)Nc1cc(Cc2nn3c(NC4CC4)cc(-c4cccc(N(C)S(C)(=O)=O)c4)nc3c2C=C2CC(=O)NC2=O)nc2c(C=C3CC(=O)NC3=O)cnn12.
What is the InChIKey of N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ULBQBYRQKYXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N11O6S/c1-19(2)39-30-16-25(41-34-23(18-38-47(30)34)10-21-13-32(49)43-36(21)51)15-29-27(12-22-14-33(50)44-37(22)52)35-42-28(17-31(48(35)45-29)40-24-8-9-24)20-6-5-7-26(11-20)46(3)55(4,53)54/h5-7,10-12,16-19,24,39-40H,8-9,13-15H2,1-4H3,(H,43,49,51)(H,44,50,52).
What are the key properties of N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide?
N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 763.84 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(cyclopropylamino)-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-2-[[3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123403674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).