6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C30H34F5N7O — CID 170561502

IUPAC6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H34F5N7O/c1-16-11-22(36)38-25(23(16)30(33,34)35)20-5-6-21-26(24(20)32)39-28(43-15-29-8-2-9-42(29)13-17(31)12-29)40-27(21)41-10-7-18-3-4-19(14-41)37-18/h5-6,11,17-19,37H,2-4,7-10,12-15H2,1H3,(H2,36,38)/t17-,18-,19+,29-/m1/s1
InChIKeyOTIFHIDNZDREIZ-DVECNXNVSA-N
MW603.64 g/mol
LogP5.03
Rot. Bonds5

About 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170561502) has the molecular formula C30H34F5N7O and a molecular weight of 603.64 g/mol. Its IUPAC name is 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170561502
Molecular FormulaC30H34F5N7O
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Name6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H34F5N7O/c1-16-11-22(36)38-25(23(16)30(33,34)35)20-5-6-21-26(24(20)32)39-28(43-15-29-8-2-9-42(29)13-17(31)12-29)40-27(21)41-10-7-18-3-4-19(14-41)37-18/h5-6,11,17-19,37H,2-4,7-10,12-15H2,1H3,(H2,36,38)/t17-,18-,19+,29-/m1/s1
InChIKeyOTIFHIDNZDREIZ-DVECNXNVSA-N
XLogP5.03
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170561502) is 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OTIFHIDNZDREIZ-DVECNXNVSA-N. The full InChI is InChI=1S/C30H34F5N7O/c1-16-11-22(36)38-25(23(16)30(33,34)35)20-5-6-21-26(24(20)32)39-28(43-15-29-8-2-9-42(29)13-17(31)12-29)40-27(21)41-10-7-18-3-4-19(14-41)37-18/h5-6,11,17-19,37H,2-4,7-10,12-15H2,1H3,(H2,36,38)/t17-,18-,19+,29-/m1/s1.
What are the key properties of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 603.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).