8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine

C27H30ClF3N8O — CID 164878727

IUPAC8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4cnc(N)nc34)c(F)c2n1
InChIInChI=1S/C22H19ClF3N7O.C5H11N/c1-34-21-31-18-13(19(32-21)33-6-5-28-9-22(25,26)10-33)7-14(23)15(16(18)24)12-4-2-3-11-8-29-20(27)30-17(11)12;1-6-4-2-3-5-6/h2-4,7-8,28H,5-6,9-10H2,1H3,(H2,27,29,30);2-5H2,1H3
InChIKeyFAAPQECGJLOYOZ-UHFFFAOYSA-N
MW575.04 g/mol
LogP4.38
Rot. Bonds3

About 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine

8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine (PubChem CID 164878727) has the molecular formula C27H30ClF3N8O and a molecular weight of 575.04 g/mol. Its IUPAC name is 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine.

Molecular Properties

Compound Name8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
PubChem CID164878727
Molecular FormulaC27H30ClF3N8O
Molecular Weight575.04 g/mol
Exact Mass574.22
IUPAC Name8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4cnc(N)nc34)c(F)c2n1
InChIInChI=1S/C22H19ClF3N7O.C5H11N/c1-34-21-31-18-13(19(32-21)33-6-5-28-9-22(25,26)10-33)7-14(23)15(16(18)24)12-4-2-3-11-8-29-20(27)30-17(11)12;1-6-4-2-3-5-6/h2-4,7-8,28H,5-6,9-10H2,1H3,(H2,27,29,30);2-5H2,1H3
InChIKeyFAAPQECGJLOYOZ-UHFFFAOYSA-N
XLogP4.38
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.04
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine
CID 164878901
4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164879056
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878899
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878487
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878936
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164878854
(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;1-methylpyrrolidine
CID 170793617
8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171828602
4-[6-chloro-8-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103004
7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
CID 165123929
N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine
CID 164904188

Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine?
The IUPAC name of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine (CID 164878727) is 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine.
What is the SMILES notation for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine?
The canonical SMILES for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4cnc(N)nc34)c(F)c2n1.
What is the InChIKey of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine?
The InChIKey is FAAPQECGJLOYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O.C5H11N/c1-34-21-31-18-13(19(32-21)33-6-5-28-9-22(25,26)10-33)7-14(23)15(16(18)24)12-4-2-3-11-8-29-20(27)30-17(11)12;1-6-4-2-3-5-6/h2-4,7-8,28H,5-6,9-10H2,1H3,(H2,27,29,30);2-5H2,1H3.
What are the key properties of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine?
8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine has a molecular weight of 575.04 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 164878727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).