2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid

C20H21FN4O2 — CID 166324154

IUPAC2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)CC(Nc1ncnc3[nH]c4cc(F)ccc4c13)C2
InChIInChI=1S/C20H21FN4O2/c21-12-1-2-14-15(7-12)25-18-16(14)17(22-10-23-18)24-13-8-20(9-13)5-3-11(4-6-20)19(26)27/h1-2,7,10-11,13H,3-6,8-9H2,(H,26,27)(H2,22,23,24,25)
InChIKeyDPWWUDVCALSYQP-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.09
Rot. Bonds3

About 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid

2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid (PubChem CID 166324154) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid
PubChem CID166324154
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)CC(Nc1ncnc3[nH]c4cc(F)ccc4c13)C2
InChIInChI=1S/C20H21FN4O2/c21-12-1-2-14-15(7-12)25-18-16(14)17(22-10-23-18)24-13-8-20(9-13)5-3-11(4-6-20)19(26)27/h1-2,7,10-11,13H,3-6,8-9H2,(H,26,27)(H2,22,23,24,25)
InChIKeyDPWWUDVCALSYQP-UHFFFAOYSA-N
XLogP4.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid (CID 166324154) is 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid is O=C(O)C1CCC2(CC1)CC(Nc1ncnc3[nH]c4cc(F)ccc4c13)C2.
What is the InChIKey of 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid?
The InChIKey is DPWWUDVCALSYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-12-1-2-14-15(7-12)25-18-16(14)17(22-10-23-18)24-13-8-20(9-13)5-3-11(4-6-20)19(26)27/h1-2,7,10-11,13H,3-6,8-9H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid?
2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]spiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 166324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).