(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

C28H31ClN8O — CID 134543949

IUPAC(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C28H31ClN8O/c1-36(2)13-6-10-26(38)33-19-11-12-25(31-15-19)37-14-5-7-20(18-37)34-28-32-17-23(29)27(35-28)22-16-30-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,30H,5,7,13-14,18H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t20-/m1/s1
InChIKeyBTDWTDGMTNRFHC-CLOLKSBNSA-N
MW531.06 g/mol
LogP4.81
Rot. Bonds8

About (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134543949) has the molecular formula C28H31ClN8O and a molecular weight of 531.06 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID134543949
Molecular FormulaC28H31ClN8O
Molecular Weight531.06 g/mol
Exact Mass530.23
IUPAC Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C28H31ClN8O/c1-36(2)13-6-10-26(38)33-19-11-12-25(31-15-19)37-14-5-7-20(18-37)34-28-32-17-23(29)27(35-28)22-16-30-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,30H,5,7,13-14,18H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t20-/m1/s1
InChIKeyBTDWTDGMTNRFHC-CLOLKSBNSA-N
XLogP4.81
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 134543949) is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BTDWTDGMTNRFHC-CLOLKSBNSA-N. The full InChI is InChI=1S/C28H31ClN8O/c1-36(2)13-6-10-26(38)33-19-11-12-25(31-15-19)37-14-5-7-20(18-37)34-28-32-17-23(29)27(35-28)22-16-30-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,30H,5,7,13-14,18H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t20-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 531.06 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134543949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).