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

C29H32ClN7O — CID 134543415

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H32ClN7O/c1-36(2)15-6-10-27(38)33-20-11-13-22(14-12-20)37-16-5-7-21(19-37)34-29-32-18-25(30)28(35-29)24-17-31-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,21,31H,5,7,15-16,19H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t21-/m1/s1
InChIKeyVFUSOVNUCLAYBM-VMLCMGRWSA-N
MW530.08 g/mol
LogP5.42
Rot. Bonds8

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

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134543415) has the molecular formula C29H32ClN7O and a molecular weight of 530.08 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID134543415
Molecular FormulaC29H32ClN7O
Molecular Weight530.08 g/mol
Exact Mass529.24
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H32ClN7O/c1-36(2)15-6-10-27(38)33-20-11-13-22(14-12-20)37-16-5-7-21(19-37)34-29-32-18-25(30)28(35-29)24-17-31-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,21,31H,5,7,15-16,19H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t21-/m1/s1
InChIKeyVFUSOVNUCLAYBM-VMLCMGRWSA-N
XLogP5.42
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.08
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 134543415) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-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)cc1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is VFUSOVNUCLAYBM-VMLCMGRWSA-N. The full InChI is InChI=1S/C29H32ClN7O/c1-36(2)15-6-10-27(38)33-20-11-13-22(14-12-20)37-16-5-7-21(19-37)34-29-32-18-25(30)28(35-29)24-17-31-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,21,31H,5,7,15-16,19H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t21-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 530.08 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134543415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).