3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C49H61N11O4 — CID 171724929

IUPAC3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC/C(N)=C(\c1cccc(CCCCCN2CCN(C(=O)CNc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)c1)c1nc(-c2ccccc2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C49H61N11O4/c1-34(50)46(48-52-41(36-12-6-3-7-13-36)32-43(53-48)59-24-20-58(21-25-59)28-29-61)37-14-9-11-35(30-37)10-5-4-8-19-57-22-26-60(27-23-57)45(63)33-51-38-15-16-39-42(31-38)56(2)55-47(39)40-17-18-44(62)54-49(40)64/h3,6-7,9,11-16,30-32,40,51,61H,4-5,8,10,17-29,33,50H2,1-2H3,(H,54,62,64)/b46-34-
InChIKeyUDNDKXFPTIPXNQ-WQQAWFGESA-N
MW868.10 g/mol
LogP4.37
Rot. Bonds16

About 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 171724929) has the molecular formula C49H61N11O4 and a molecular weight of 868.10 g/mol. Its IUPAC name is 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID171724929
Molecular FormulaC49H61N11O4
Molecular Weight868.10 g/mol
Exact Mass867.49
IUPAC Name3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC/C(N)=C(\c1cccc(CCCCCN2CCN(C(=O)CNc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)c1)c1nc(-c2ccccc2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C49H61N11O4/c1-34(50)46(48-52-41(36-12-6-3-7-13-36)32-43(53-48)59-24-20-58(21-25-59)28-29-61)37-14-9-11-35(30-37)10-5-4-8-19-57-22-26-60(27-23-57)45(63)33-51-38-15-16-39-42(31-38)56(2)55-47(39)40-17-18-44(62)54-49(40)64/h3,6-7,9,11-16,30-32,40,51,61H,4-5,8,10,17-29,33,50H2,1-2H3,(H,54,62,64)/b46-34-
InChIKeyUDNDKXFPTIPXNQ-WQQAWFGESA-N
XLogP4.37
TPSA178.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 171724929) is 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is C/C(N)=C(\c1cccc(CCCCCN2CCN(C(=O)CNc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)c1)c1nc(-c2ccccc2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is UDNDKXFPTIPXNQ-WQQAWFGESA-N. The full InChI is InChI=1S/C49H61N11O4/c1-34(50)46(48-52-41(36-12-6-3-7-13-36)32-43(53-48)59-24-20-58(21-25-59)28-29-61)37-14-9-11-35(30-37)10-5-4-8-19-57-22-26-60(27-23-57)45(63)33-51-38-15-16-39-42(31-38)56(2)55-47(39)40-17-18-44(62)54-49(40)64/h3,6-7,9,11-16,30-32,40,51,61H,4-5,8,10,17-29,33,50H2,1-2H3,(H,54,62,64)/b46-34-.
What are the key properties of 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 868.10 g/mol, XLogP of 4.37, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171724929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).