benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate

C31H28ClFN6O3 — CID 146268511

IUPACbenzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C31H28ClFN6O3/c1-38-17-21(16-36-38)24-14-28-25(30(35-19-34-28)37-22-7-8-27(33)26(32)13-22)15-29(24)42-23-9-11-39(12-10-23)31(40)41-18-20-5-3-2-4-6-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,34,35,37)
InChIKeyGOUKKRSKYBKHHB-UHFFFAOYSA-N
MW587.06 g/mol
LogP6.75
Rot. Bonds7

About benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate

benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 146268511) has the molecular formula C31H28ClFN6O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID146268511
Molecular FormulaC31H28ClFN6O3
Molecular Weight587.06 g/mol
Exact Mass586.19
IUPAC Namebenzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C31H28ClFN6O3/c1-38-17-21(16-36-38)24-14-28-25(30(35-19-34-28)37-22-7-8-27(33)26(32)13-22)15-29(24)42-23-9-11-39(12-10-23)31(40)41-18-20-5-3-2-4-6-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,34,35,37)
InChIKeyGOUKKRSKYBKHHB-UHFFFAOYSA-N
XLogP6.75
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate (CID 146268511) is benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate is Cn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCN(C(=O)OCc3ccccc3)CC2)cn1.
What is the InChIKey of benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is GOUKKRSKYBKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3/c1-38-17-21(16-36-38)24-14-28-25(30(35-19-34-28)37-22-7-8-27(33)26(32)13-22)15-29(24)42-23-9-11-39(12-10-23)31(40)41-18-20-5-3-2-4-6-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,34,35,37).
What are the key properties of benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate?
benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 587.06 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(3-chloro-4-fluoroanilino)-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 146268511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).