N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide

C26H30FN5O — CID 163655865

IUPACN-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H]2CC23CCC(Nc2nc(N(C)C)c4ccccc4n2)CC3)ccc1F
InChIInChI=1S/C26H30FN5O/c1-16-14-17(8-9-20(16)27)24(33)30-22-15-26(22)12-10-18(11-13-26)28-25-29-21-7-5-4-6-19(21)23(31-25)32(2)3/h4-9,14,18,22H,10-13,15H2,1-3H3,(H,30,33)(H,28,29,31)/t18?,22-,26?/m1/s1
InChIKeyIQDNSJPTRPPTIJ-LEVHZFOFSA-N
MW447.56 g/mol
LogP4.69
Rot. Bonds5

About N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide

N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide (PubChem CID 163655865) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide
PubChem CID163655865
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC NameN-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H]2CC23CCC(Nc2nc(N(C)C)c4ccccc4n2)CC3)ccc1F
InChIInChI=1S/C26H30FN5O/c1-16-14-17(8-9-20(16)27)24(33)30-22-15-26(22)12-10-18(11-13-26)28-25-29-21-7-5-4-6-19(21)23(31-25)32(2)3/h4-9,14,18,22H,10-13,15H2,1-3H3,(H,30,33)(H,28,29,31)/t18?,22-,26?/m1/s1
InChIKeyIQDNSJPTRPPTIJ-LEVHZFOFSA-N
XLogP4.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide (CID 163655865) is N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)N[C@@H]2CC23CCC(Nc2nc(N(C)C)c4ccccc4n2)CC3)ccc1F.
What is the InChIKey of N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide?
The InChIKey is IQDNSJPTRPPTIJ-LEVHZFOFSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-16-14-17(8-9-20(16)27)24(33)30-22-15-26(22)12-10-18(11-13-26)28-25-29-21-7-5-4-6-19(21)23(31-25)32(2)3/h4-9,14,18,22H,10-13,15H2,1-3H3,(H,30,33)(H,28,29,31)/t18?,22-,26?/m1/s1.
What are the key properties of N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide?
N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 163655865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).