(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C29H38ClN7O — CID 135255404

IUPAC(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESC[C@@H]1CN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H38ClN7O/c1-20-19-36(14-15-37(20)27(38)12-7-13-35(2)3)22-9-6-8-21(16-22)33-29-32-18-25(30)28(34-29)24-17-31-26-11-5-4-10-23(24)26/h4-5,7,10-12,17-18,20-22,31H,6,8-9,13-16,19H2,1-3H3,(H,32,33,34)/b12-7+/t20-,21-,22+/m1/s1
InChIKeyZZORLGSDXDDQIB-KEYQNJAMSA-N
MW536.12 g/mol
LogP4.65
Rot. Bonds7

About (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 135255404) has the molecular formula C29H38ClN7O and a molecular weight of 536.12 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID135255404
Molecular FormulaC29H38ClN7O
Molecular Weight536.12 g/mol
Exact Mass535.28
IUPAC Name(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESC[C@@H]1CN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H38ClN7O/c1-20-19-36(14-15-37(20)27(38)12-7-13-35(2)3)22-9-6-8-21(16-22)33-29-32-18-25(30)28(34-29)24-17-31-26-11-5-4-10-23(24)26/h4-5,7,10-12,17-18,20-22,31H,6,8-9,13-16,19H2,1-3H3,(H,32,33,34)/b12-7+/t20-,21-,22+/m1/s1
InChIKeyZZORLGSDXDDQIB-KEYQNJAMSA-N
XLogP4.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 135255404) is (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is C[C@@H]1CN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is ZZORLGSDXDDQIB-KEYQNJAMSA-N. The full InChI is InChI=1S/C29H38ClN7O/c1-20-19-36(14-15-37(20)27(38)12-7-13-35(2)3)22-9-6-8-21(16-22)33-29-32-18-25(30)28(34-29)24-17-31-26-11-5-4-10-23(24)26/h4-5,7,10-12,17-18,20-22,31H,6,8-9,13-16,19H2,1-3H3,(H,32,33,34)/b12-7+/t20-,21-,22+/m1/s1.
What are the key properties of (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 536.12 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 135255404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).