tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C32H39ClF2N6O4 — CID 122606437

IUPACtert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(OCN3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C32H39ClF2N6O4/c1-32(2,3)45-31(42)41-16-14-40(15-17-41)29-21-18-22(33)25(26-23(34)6-5-7-24(26)43-4)27(35)28(21)36-30(37-29)44-19-38-10-12-39(13-11-38)20-8-9-20/h5-7,18,20H,8-17,19H2,1-4H3
InChIKeyLHIJFXAAQTWHEW-UHFFFAOYSA-N
MW645.15 g/mol
LogP5.41
Rot. Bonds7

About tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122606437) has the molecular formula C32H39ClF2N6O4 and a molecular weight of 645.15 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122606437
Molecular FormulaC32H39ClF2N6O4
Molecular Weight645.15 g/mol
Exact Mass644.27
IUPAC Nametert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(OCN3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C32H39ClF2N6O4/c1-32(2,3)45-31(42)41-16-14-40(15-17-41)29-21-18-22(33)25(26-23(34)6-5-7-24(26)43-4)27(35)28(21)36-30(37-29)44-19-38-10-12-39(13-11-38)20-8-9-20/h5-7,18,20H,8-17,19H2,1-4H3
InChIKeyLHIJFXAAQTWHEW-UHFFFAOYSA-N
XLogP5.41
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122606437) is tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(OCN3CCN(C4CC4)CC3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is LHIJFXAAQTWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF2N6O4/c1-32(2,3)45-31(42)41-16-14-40(15-17-41)29-21-18-22(33)25(26-23(34)6-5-7-24(26)43-4)27(35)28(21)36-30(37-29)44-19-38-10-12-39(13-11-38)20-8-9-20/h5-7,18,20H,8-17,19H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 645.15 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122606437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).