3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione

C51H56BrN12O4P — CID 175479631

IUPAC3-[5-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione
SMILESCC1=NN(C2=C1C=C(C=C2)C3CCN(CC3)CC(=O)N4CCN(CC4)C5=CC(=C(C=C5C6=CN(N=C6)C)NC7=NC=C(C(=N7)NC8=C(C9=CC=CC=C9C=C8)P(C)C)Br)OC)C1CCC(=O)NC1=O
InChIInChI=1S/C51H56BrN12O4P/c1-31-37-24-34(11-13-42(37)64(59-31)43-14-15-46(65)57-50(43)67)32-16-18-61(19-17-32)30-47(66)63-22-20-62(21-23-63)44-26-45(68-3)41(25-38(44)35-27-54-60(2)29-35)56-51-53-28-39(52)49(58-51)55-40-12-10-33-8-6-7-9-36(33)48(40)69(4)5/h6-13,24-29,32,43H,14-23,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58)
InChIKeyCKDRNMCNWKUPGW-UHFFFAOYSA-N
MW1011.90 g/mol
LogP6.40
Rot. Bonds12

About 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione (PubChem CID 175479631) has the molecular formula C51H56BrN12O4P and a molecular weight of 1011.90 g/mol. Its IUPAC name is 3-[5-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione
PubChem CID175479631
Molecular FormulaC51H56BrN12O4P
Molecular Weight1011.90 g/mol
Exact Mass1010.35
IUPAC Name3-[5-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione
SMILESCC1=NN(C2=C1C=C(C=C2)C3CCN(CC3)CC(=O)N4CCN(CC4)C5=CC(=C(C=C5C6=CN(N=C6)C)NC7=NC=C(C(=N7)NC8=C(C9=CC=CC=C9C=C8)P(C)C)Br)OC)C1CCC(=O)NC1=O
InChIInChI=1S/C51H56BrN12O4P/c1-31-37-24-34(11-13-42(37)64(59-31)43-14-15-46(65)57-50(43)67)32-16-18-61(19-17-32)30-47(66)63-22-20-62(21-23-63)44-26-45(68-3)41(25-38(44)35-27-54-60(2)29-35)56-51-53-28-39(52)49(58-51)55-40-12-10-33-8-6-7-9-36(33)48(40)69(4)5/h6-13,24-29,32,43H,14-23,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58)
InChIKeyCKDRNMCNWKUPGW-UHFFFAOYSA-N
XLogP6.40
TPSA168.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity1760

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.90
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione (CID 175479631) is 3-[5-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione is CC1=NN(C2=C1C=C(C=C2)C3CCN(CC3)CC(=O)N4CCN(CC4)C5=CC(=C(C=C5C6=CN(N=C6)C)NC7=NC=C(C(=N7)NC8=C(C9=CC=CC=C9C=C8)P(C)C)Br)OC)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?
The InChIKey is CKDRNMCNWKUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56BrN12O4P/c1-31-37-24-34(11-13-42(37)64(59-31)43-14-15-46(65)57-50(43)67)32-16-18-61(19-17-32)30-47(66)63-22-20-62(21-23-63)44-26-45(68-3)41(25-38(44)35-27-54-60(2)29-35)56-51-53-28-39(52)49(58-51)55-40-12-10-33-8-6-7-9-36(33)48(40)69(4)5/h6-13,24-29,32,43H,14-23,30H2,1-5H3,(H,57,65,67)(H2,53,55,56,58).
What are the key properties of 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione?
3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione has a molecular weight of 1011.90 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[2-[4-[4-[[5-Bromo-4-[(1-dimethylphosphanylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methylindazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175479631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).