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

C27H27ClN6O — CID 164621718

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C27H27ClN6O/c1-2-6-25(35)31-18-10-12-20(13-11-18)34-14-5-7-19(17-34)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,6,8-13,15-16,19,29H,5,7,14,17H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t19-/m1/s1
InChIKeyKDWBGQNKDSYKCT-NPZFNFPTSA-N
MW487.01 g/mol
LogP5.87
Rot. Bonds6

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

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide (PubChem CID 164621718) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 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]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]but-2-enamide
PubChem CID164621718
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C27H27ClN6O/c1-2-6-25(35)31-18-10-12-20(13-11-18)34-14-5-7-19(17-34)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,6,8-13,15-16,19,29H,5,7,14,17H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t19-/m1/s1
InChIKeyKDWBGQNKDSYKCT-NPZFNFPTSA-N
XLogP5.87
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]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]but-2-enamide (CID 164621718) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]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]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]but-2-enamide is 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]but-2-enamide?
The InChIKey is KDWBGQNKDSYKCT-NPZFNFPTSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-6-25(35)31-18-10-12-20(13-11-18)34-14-5-7-19(17-34)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,6,8-13,15-16,19,29H,5,7,14,17H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t19-/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]but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide has a molecular weight of 487.01 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]but-2-enamide is sourced from PubChem (CID 164621718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).