N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide

C22H24ClN5O2 — CID 69022848

IUPACN-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3N)c2c1
InChIInChI=1S/C22H24ClN5O2/c1-30-15-10-11-18-16(12-15)20(25-19-5-3-2-4-17(19)24)27-22(26-18)28-21(29)13-6-8-14(23)9-7-13/h6-12,17,19H,2-5,24H2,1H3,(H2,25,26,27,28,29)/t17-,19+/m1/s1
InChIKeyXBZYFSQKUKLURF-MJGOQNOKSA-N
MW425.92 g/mol
LogP4.23
Rot. Bonds5

About N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide

N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide (PubChem CID 69022848) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide
PubChem CID69022848
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3N)c2c1
InChIInChI=1S/C22H24ClN5O2/c1-30-15-10-11-18-16(12-15)20(25-19-5-3-2-4-17(19)24)27-22(26-18)28-21(29)13-6-8-14(23)9-7-13/h6-12,17,19H,2-5,24H2,1H3,(H2,25,26,27,28,29)/t17-,19+/m1/s1
InChIKeyXBZYFSQKUKLURF-MJGOQNOKSA-N
XLogP4.23
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide (CID 69022848) is N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide is COc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3N)c2c1.
What is the InChIKey of N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide?
The InChIKey is XBZYFSQKUKLURF-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-30-15-10-11-18-16(12-15)20(25-19-5-3-2-4-17(19)24)27-22(26-18)28-21(29)13-6-8-14(23)9-7-13/h6-12,17,19H,2-5,24H2,1H3,(H2,25,26,27,28,29)/t17-,19+/m1/s1.
What are the key properties of N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide?
N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide has a molecular weight of 425.92 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 69022848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).