(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide

C29H30ClN7O2 — CID 118024711

About (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide

(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 118024711) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 118024711
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccc(CN(C)C(=O)[C@H]2CNC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C29H30ClN7O2/c1-3-26(38)34-20-10-8-18(9-11-20)17-37(2)28(39)19-12-21(14-31-13-19)35-29-33-16-24(30)27(36-29)23-15-32-25-7-5-4-6-22(23)25/h3-11,15-16,19,21,31-32H,1,12-14,17H2,2H3,(H,34,38)(H,33,35,36)/t19-,21-/m1/s1
• InChIKey: MYBOEAZDDYCPTJ-TZIWHRDSSA-N
• XLogP: 4.45
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide (CID 118024711) is (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide is C=CC(=O)Nc1ccc(CN(C)C(=O)[C@H]2CNC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is MYBOEAZDDYCPTJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-3-26(38)34-20-10-8-18(9-11-20)17-37(2)28(39)19-12-21(14-31-13-19)35-29-33-16-24(30)27(36-29)23-15-32-25-7-5-4-6-22(23)25/h3-11,15-16,19,21,31-32H,1,12-14,17H2,2H3,(H,34,38)(H,33,35,36)/t19-,21-/m1/s1.

What are the key properties of (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide?

(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 544.06 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 118024711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).