6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H34ClF4N7O — CID 170561500

IUPAC6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H34ClF4N7O/c1-15-10-20(35)37-25(22(15)29(32,33)34)21-19(30)11-18-24(23(21)31)38-27(42-14-28(7-8-28)13-40(2)3)39-26(18)41-9-6-16-4-5-17(12-41)36-16/h10-11,16-17,36H,4-9,12-14H2,1-3H3,(H2,35,37)/t16-,17+/m1/s1
InChIKeyBMZJFMQYMTYAGB-SJORKVTESA-N
MW608.08 g/mol
LogP5.45
Rot. Bonds7

About 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170561500) has the molecular formula C29H34ClF4N7O and a molecular weight of 608.08 g/mol. Its IUPAC name is 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170561500
Molecular FormulaC29H34ClF4N7O
Molecular Weight608.08 g/mol
Exact Mass607.24
IUPAC Name6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H34ClF4N7O/c1-15-10-20(35)37-25(22(15)29(32,33)34)21-19(30)11-18-24(23(21)31)38-27(42-14-28(7-8-28)13-40(2)3)39-26(18)41-9-6-16-4-5-17(12-41)36-16/h10-11,16-17,36H,4-9,12-14H2,1-3H3,(H2,35,37)/t16-,17+/m1/s1
InChIKeyBMZJFMQYMTYAGB-SJORKVTESA-N
XLogP5.45
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-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-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170561500) is 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BMZJFMQYMTYAGB-SJORKVTESA-N. The full InChI is InChI=1S/C29H34ClF4N7O/c1-15-10-20(35)37-25(22(15)29(32,33)34)21-19(30)11-18-24(23(21)31)38-27(42-14-28(7-8-28)13-40(2)3)39-26(18)41-9-6-16-4-5-17(12-41)36-16/h10-11,16-17,36H,4-9,12-14H2,1-3H3,(H2,35,37)/t16-,17+/m1/s1.
What are the key properties of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 608.08 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170561500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).