tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate

C28H36ClF2N7O3 — CID 146624827

IUPACtert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C28H36ClF2N7O3/c1-15-11-21(32)35-23(22(15)31)16-13-19-17(12-18(16)29)24(36-25(34-19)33-14-20(30)28(5,6)40)37-7-9-38(10-8-37)26(39)41-27(2,3)4/h11-13,20,40H,7-10,14H2,1-6H3,(H2,32,35)(H,33,34,36)/t20-/m1/s1
InChIKeyPHARYEODLCKVEW-HXUWFJFHSA-N
MW592.09 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146624827) has the molecular formula C28H36ClF2N7O3 and a molecular weight of 592.09 g/mol. Its IUPAC name is tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146624827
Molecular FormulaC28H36ClF2N7O3
Molecular Weight592.09 g/mol
Exact Mass591.25
IUPAC Nametert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C28H36ClF2N7O3/c1-15-11-21(32)35-23(22(15)31)16-13-19-17(12-18(16)29)24(36-25(34-19)33-14-20(30)28(5,6)40)37-7-9-38(10-8-37)26(39)41-27(2,3)4/h11-13,20,40H,7-10,14H2,1-6H3,(H2,32,35)(H,33,34,36)/t20-/m1/s1
InChIKeyPHARYEODLCKVEW-HXUWFJFHSA-N
XLogP4.95
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.09
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate (CID 146624827) is tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate is Cc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F.
What is the InChIKey of tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is PHARYEODLCKVEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36ClF2N7O3/c1-15-11-21(32)35-23(22(15)31)16-13-19-17(12-18(16)29)24(36-25(34-19)33-14-20(30)28(5,6)40)37-7-9-38(10-8-37)26(39)41-27(2,3)4/h11-13,20,40H,7-10,14H2,1-6H3,(H2,32,35)(H,33,34,36)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 592.09 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146624827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).