N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C28H31N7O3 — CID 118060883

About N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118060883) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 118060883
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C28H31N7O3/c1-3-25(36)31-21-5-4-6-23(17-21)38-27-24-11-13-29-26(24)33-28(34-27)32-20-9-7-19(8-10-20)30-22-12-14-35(18-22)15-16-37-2/h3-11,13,17,22,30H,1,12,14-16,18H2,2H3,(H,31,36)(H2,29,32,33,34)/t22-/m0/s1
• InChIKey: JSQAQSSQCVFPFB-QFIPXVFZSA-N
• XLogP: 4.75
• TPSA: 116.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118060883) is N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is JSQAQSSQCVFPFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-3-25(36)31-21-5-4-6-23(17-21)38-27-24-11-13-29-26(24)33-28(34-27)32-20-9-7-19(8-10-20)30-22-12-14-35(18-22)15-16-37-2/h3-11,13,17,22,30H,1,12,14-16,18H2,2H3,(H,31,36)(H2,29,32,33,34)/t22-/m0/s1.

What are the key properties of N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 513.60 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118060883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).