2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

C27H31F2N7O4 — CID 152767763

About 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 152767763) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 152767763
• Molecular Formula: C27H31F2N7O4
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(cc1OC[C@H]1CCCN1CCO)NCN(c1cccc(F)c1F)/C2=N/c1cc(CC(N)=O)[nH]n1
• InChI: InChI=1S/C27H31F2N7O4/c1-39-22-12-18-20(13-23(22)40-14-17-4-3-7-35(17)8-9-37)31-15-36(21-6-2-5-19(28)26(21)29)27(18)32-25-11-16(33-34-25)10-24(30)38/h2,5-6,11-13,17,31,37H,3-4,7-10,14-15H2,1H3,(H2,30,38)(H,33,34)/b32-27+/t17-/m1/s1
• InChIKey: JEZSLEWEHYVUSS-LKJCDOPDSA-N
• XLogP: 2.53
• TPSA: 141.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (CID 152767763) is 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(cc1OC[C@H]1CCCN1CCO)NCN(c1cccc(F)c1F)/C2=N/c1cc(CC(N)=O)[nH]n1.

What is the InChIKey of 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is JEZSLEWEHYVUSS-LKJCDOPDSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-39-22-12-18-20(13-23(22)40-14-17-4-3-7-35(17)8-9-37)31-15-36(21-6-2-5-19(28)26(21)29)27(18)32-25-11-16(33-34-25)10-24(30)38/h2,5-6,11-13,17,31,37H,3-4,7-10,14-15H2,1H3,(H2,30,38)(H,33,34)/b32-27+/t17-/m1/s1.

What are the key properties of 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 555.59 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(2,3-difluorophenyl)-7-[[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 152767763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).