N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide

C38H39N13O5 — CID 172610589

IUPACN-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(C5CCN(c6ccc(NC(=O)c7[nH]ncc7Nc7ncnc8[nH]ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H39N13O5/c52-31-10-14-50(38(56)45-31)51-36(54)27-6-1-23(19-29(27)37(51)55)21-47-15-17-49(18-16-47)26-8-12-48(13-9-26)25-4-2-24(3-5-25)43-35(53)32-30(20-42-46-32)44-34-28-7-11-39-33(28)40-22-41-34/h1-7,11,19-20,22,26H,8-10,12-18,21H2,(H,42,46)(H,43,53)(H,45,52,56)(H2,39,40,41,44)
InChIKeyQOWIMWZHDNXRCQ-UHFFFAOYSA-N
MW757.82 g/mol
LogP2.92
Rot. Bonds9

About N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide

N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide (PubChem CID 172610589) has the molecular formula C38H39N13O5 and a molecular weight of 757.82 g/mol. Its IUPAC name is N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
PubChem CID172610589
Molecular FormulaC38H39N13O5
Molecular Weight757.82 g/mol
Exact Mass757.32
IUPAC NameN-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(C5CCN(c6ccc(NC(=O)c7[nH]ncc7Nc7ncnc8[nH]ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H39N13O5/c52-31-10-14-50(38(56)45-31)51-36(54)27-6-1-23(19-29(27)37(51)55)21-47-15-17-49(18-16-47)26-8-12-48(13-9-26)25-4-2-24(3-5-25)43-35(53)32-30(20-42-46-32)44-34-28-7-11-39-33(28)40-22-41-34/h1-7,11,19-20,22,26H,8-10,12-18,21H2,(H,42,46)(H,43,53)(H,45,52,56)(H2,39,40,41,44)
InChIKeyQOWIMWZHDNXRCQ-UHFFFAOYSA-N
XLogP2.92
TPSA207.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide 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-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 172610386
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172610441
N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 172610631
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 172610852
4-(furo[3,2-c]pyridin-4-ylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 118570936
5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611329
5-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872170
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611170
3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 170024647
5-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872225

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide (CID 172610589) is N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide is O=C1CCN(N2C(=O)c3ccc(CN4CCN(C5CCN(c6ccc(NC(=O)c7[nH]ncc7Nc7ncnc8[nH]ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide?
The InChIKey is QOWIMWZHDNXRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N13O5/c52-31-10-14-50(38(56)45-31)51-36(54)27-6-1-23(19-29(27)37(51)55)21-47-15-17-49(18-16-47)26-8-12-48(13-9-26)25-4-2-24(3-5-25)43-35(53)32-30(20-42-46-32)44-34-28-7-11-39-33(28)40-22-41-34/h1-7,11,19-20,22,26H,8-10,12-18,21H2,(H,42,46)(H,43,53)(H,45,52,56)(H2,39,40,41,44).
What are the key properties of N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide?
N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide has a molecular weight of 757.82 g/mol, XLogP of 2.92, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 172610589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).