N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C28H32FN7O3 — CID 69462787

IUPACN-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1C
InChIInChI=1S/C28H32FN7O3/c1-18-6-4-9-36(18)10-5-11-39-25-16-23-22(15-24(25)38-2)28(31-17-30-23)33-26-13-21(34-35-26)14-27(37)32-20-8-3-7-19(29)12-20/h3,7-8,12-13,15-18H,4-6,9-11,14H2,1-2H3,(H,32,37)(H2,30,31,33,34,35)/t18-/m0/s1
InChIKeyCHBLUAZFCVJWGM-SFHVURJKSA-N
MW533.61 g/mol
LogP4.68
Rot. Bonds11

About N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 69462787) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID69462787
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC NameN-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1C
InChIInChI=1S/C28H32FN7O3/c1-18-6-4-9-36(18)10-5-11-39-25-16-23-22(15-24(25)38-2)28(31-17-30-23)33-26-13-21(34-35-26)14-27(37)32-20-8-3-7-19(29)12-20/h3,7-8,12-13,15-18H,4-6,9-11,14H2,1-2H3,(H,32,37)(H2,30,31,33,34,35)/t18-/m0/s1
InChIKeyCHBLUAZFCVJWGM-SFHVURJKSA-N
XLogP4.68
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 69462787) is N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1C.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is CHBLUAZFCVJWGM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-18-6-4-9-36(18)10-5-11-39-25-16-23-22(15-24(25)38-2)28(31-17-30-23)33-26-13-21(34-35-26)14-27(37)32-20-8-3-7-19(29)12-20/h3,7-8,12-13,15-18H,4-6,9-11,14H2,1-2H3,(H,32,37)(H2,30,31,33,34,35)/t18-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 533.61 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[6-methoxy-7-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 69462787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).