2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

C27H32FN7O4 — CID 152767861

IUPAC2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(cc1OCCCN1CC[C@H](O)C1)NCN(c1cccc(F)c1)/C2=N/c1cc(CC(N)=O)[nH]n1
InChIInChI=1S/C27H32FN7O4/c1-38-23-13-21-22(14-24(23)39-9-3-7-34-8-6-20(36)15-34)30-16-35(19-5-2-4-17(28)10-19)27(21)31-26-12-18(32-33-26)11-25(29)37/h2,4-5,10,12-14,20,30,36H,3,6-9,11,15-16H2,1H3,(H2,29,37)(H,32,33)/b31-27+/t20-/m0/s1
InChIKeySXVQKXDXJRUWMA-CZGOBZGPSA-N
MW537.60 g/mol
LogP2.39
Rot. Bonds10

About 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 152767861) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID152767861
Molecular FormulaC27H32FN7O4
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Name2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(cc1OCCCN1CC[C@H](O)C1)NCN(c1cccc(F)c1)/C2=N/c1cc(CC(N)=O)[nH]n1
InChIInChI=1S/C27H32FN7O4/c1-38-23-13-21-22(14-24(23)39-9-3-7-34-8-6-20(36)15-34)30-16-35(19-5-2-4-17(28)10-19)27(21)31-26-12-18(32-33-26)11-25(29)37/h2,4-5,10,12-14,20,30,36H,3,6-9,11,15-16H2,1H3,(H2,29,37)(H,32,33)/b31-27+/t20-/m0/s1
InChIKeySXVQKXDXJRUWMA-CZGOBZGPSA-N
XLogP2.39
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (CID 152767861) is 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(cc1OCCCN1CC[C@H](O)C1)NCN(c1cccc(F)c1)/C2=N/c1cc(CC(N)=O)[nH]n1.
What is the InChIKey of 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is SXVQKXDXJRUWMA-CZGOBZGPSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-38-23-13-21-22(14-24(23)39-9-3-7-34-8-6-20(36)15-34)30-16-35(19-5-2-4-17(28)10-19)27(21)31-26-12-18(32-33-26)11-25(29)37/h2,4-5,10,12-14,20,30,36H,3,6-9,11,15-16H2,1H3,(H2,29,37)(H,32,33)/b31-27+/t20-/m0/s1.
What are the key properties of 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?
2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 537.60 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3-fluorophenyl)-7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 152767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).