(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C29H29FN9O3+ — CID 123942004

IUPAC(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(CO)c(C5CC6CCC(C5)N6C(=O)C5=[N+]=C(N)N5)nc34)cn2)cc1F
InChIInChI=1S/C29H28FN9O3/c1-42-23-7-3-14(10-21(23)30)22-6-2-15(11-33-22)19-12-34-39-25(31)20(13-40)24(35-27(19)39)16-8-17-4-5-18(9-16)38(17)28(41)26-36-29(32)37-26/h2-3,6-7,10-12,16-18,40H,4-5,8-9,13H2,1H3,(H4,31,32,34,35,36,37)/p+1
InChIKeyDFWUGYYBIFHLNO-UHFFFAOYSA-O
MW570.61 g/mol
LogP1.30
Rot. Bonds6

About (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 123942004) has the molecular formula C29H29FN9O3+ and a molecular weight of 570.61 g/mol. Its IUPAC name is (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID123942004
Molecular FormulaC29H29FN9O3+
Molecular Weight570.61 g/mol
Exact Mass570.24
IUPAC Name(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(CO)c(C5CC6CCC(C5)N6C(=O)C5=[N+]=C(N)N5)nc34)cn2)cc1F
InChIInChI=1S/C29H28FN9O3/c1-42-23-7-3-14(10-21(23)30)22-6-2-15(11-33-22)19-12-34-39-25(31)20(13-40)24(35-27(19)39)16-8-17-4-5-18(9-16)38(17)28(41)26-36-29(32)37-26/h2-3,6-7,10-12,16-18,40H,4-5,8-9,13H2,1H3,(H4,31,32,34,35,36,37)/p+1
InChIKeyDFWUGYYBIFHLNO-UHFFFAOYSA-O
XLogP1.30
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 123942004) is (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(CO)c(C5CC6CCC(C5)N6C(=O)C5=[N+]=C(N)N5)nc34)cn2)cc1F.
What is the InChIKey of (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is DFWUGYYBIFHLNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28FN9O3/c1-42-23-7-3-14(10-21(23)30)22-6-2-15(11-33-22)19-12-34-39-25(31)20(13-40)24(35-27(19)39)16-8-17-4-5-18(9-16)38(17)28(41)26-36-29(32)37-26/h2-3,6-7,10-12,16-18,40H,4-5,8-9,13H2,1H3,(H4,31,32,34,35,36,37)/p+1.
What are the key properties of (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 570.61 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-aza-3-azoniacyclobuta-2,3-dien-2-yl)-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 123942004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).