N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine

C24H34ClF2N5O2 — CID 142499106

About N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine

N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine (PubChem CID 142499106) has the molecular formula C24H34ClF2N5O2 and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine.

Molecular Properties

• Compound Name: N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine
• PubChem CID: 142499106
• Molecular Formula: C24H34ClF2N5O2
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine
• SMILES: C=C/C(Nc1nc(OCC)c2cc[nH]c2n1)=C(/Cl)C(C)C.CC1CCN(C2COC2)CC1(F)F
• InChI: InChI=1S/C15H19ClN4O.C9H15F2NO/c1-5-11(12(16)9(3)4)18-15-19-13-10(7-8-17-13)14(20-15)21-6-2;1-7-2-3-12(6-9(7,10)11)8-4-13-5-8/h5,7-9H,1,6H2,2-4H3,(H2,17,18,19,20);7-8H,2-6H2,1H3/b12-11-
• InChIKey: BPXARVPJSQJCAT-AFEZEDKISA-N
• XLogP: 5.42
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine?

The IUPAC name of N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine (CID 142499106) is N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine.

What is the SMILES notation for N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine?

The canonical SMILES for N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine is C=C/C(Nc1nc(OCC)c2cc[nH]c2n1)=C(/Cl)C(C)C.CC1CCN(C2COC2)CC1(F)F.

What is the InChIKey of N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine?

The InChIKey is BPXARVPJSQJCAT-AFEZEDKISA-N. The full InChI is InChI=1S/C15H19ClN4O.C9H15F2NO/c1-5-11(12(16)9(3)4)18-15-19-13-10(7-8-17-13)14(20-15)21-6-2;1-7-2-3-12(6-9(7,10)11)8-4-13-5-8/h5,7-9H,1,6H2,2-4H3,(H2,17,18,19,20);7-8H,2-6H2,1H3/b12-11-;.

What are the key properties of N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine?

N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine has a molecular weight of 498.02 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 142499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).