(3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile

C34H35FN8O3 — CID 172526413

About (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile

(3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile (PubChem CID 172526413) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile
• PubChem CID: 172526413
• Molecular Formula: C34H35FN8O3
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.28
• IUPAC Name: (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CC[C@](C)(C#N)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C34H35FN8O3/c1-4-32(44)42-12-8-22(9-13-42)40-29-17-25-28(18-30(29)45-3)38-21-39-33(25)41-27-6-5-23(15-26(27)35)46-24-7-11-37-31(16-24)43-14-10-34(2,19-36)20-43/h4-7,11,15-18,21-22,40H,1,8-10,12-14,20H2,2-3H3,(H,38,39,41)/t34-/m1/s1
• InChIKey: GDFCMNJICXGNJQ-UUWRZZSWSA-N
• XLogP: 6.04
• TPSA: 128.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile?

The IUPAC name of (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile (CID 172526413) is (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile?

The canonical SMILES for (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CC[C@](C)(C#N)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile?

The InChIKey is GDFCMNJICXGNJQ-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-4-32(44)42-12-8-22(9-13-42)40-29-17-25-28(18-30(29)45-3)38-21-39-33(25)41-27-6-5-23(15-26(27)35)46-24-7-11-37-31(16-24)43-14-10-34(2,19-36)20-43/h4-7,11,15-18,21-22,40H,1,8-10,12-14,20H2,2-3H3,(H,38,39,41)/t34-/m1/s1.

What are the key properties of (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile?

(3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile has a molecular weight of 622.71 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]-3-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 172526413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).