N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide

C29H33FN6O3 — CID 171646041

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide
SMILESCc1c(Oc2ncnc3ccc(OC4CCNCC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H33FN6O3/c1-18-25(8-5-19(27(18)30)13-26(37)35-20-15-34-36(16-20)29(2,3)4)39-28-23-14-22(6-7-24(23)32-17-33-28)38-21-9-11-31-12-10-21/h5-8,14-17,21,31H,9-13H2,1-4H3,(H,35,37)
InChIKeyFERQFPWVPCDXNJ-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.13
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide (PubChem CID 171646041) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide
PubChem CID171646041
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide
SMILESCc1c(Oc2ncnc3ccc(OC4CCNCC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H33FN6O3/c1-18-25(8-5-19(27(18)30)13-26(37)35-20-15-34-36(16-20)29(2,3)4)39-28-23-14-22(6-7-24(23)32-17-33-28)38-21-9-11-31-12-10-21/h5-8,14-17,21,31H,9-13H2,1-4H3,(H,35,37)
InChIKeyFERQFPWVPCDXNJ-UHFFFAOYSA-N
XLogP5.13
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide (CID 171646041) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide is Cc1c(Oc2ncnc3ccc(OC4CCNCC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide?
The InChIKey is FERQFPWVPCDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-18-25(8-5-19(27(18)30)13-26(37)35-20-15-34-36(16-20)29(2,3)4)39-28-23-14-22(6-7-24(23)32-17-33-28)38-21-9-11-31-12-10-21/h5-8,14-17,21,31H,9-13H2,1-4H3,(H,35,37).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide has a molecular weight of 532.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 171646041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).