5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid

C27H29FN8O4 — CID 156708767

IUPAC5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)O)nc2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C(C)C)ccc3n2)c1F
InChIInChI=1S/C27H29FN8O4/c1-15(2)16-4-7-23-34-18(12-35(23)11-16)13-36(30)14-21(29)26(37)33-10-20-19(5-6-22(40-3)24(20)28)17-8-31-25(27(38)39)32-9-17/h4-9,11-12,14-15H,10,13,29-30H2,1-3H3,(H,33,37)(H,38,39)/b21-14-
InChIKeyZKXVYNOOLAGUQJ-STZFKDTASA-N
MW548.58 g/mol
LogP2.55
Rot. Bonds10

About 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid

5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid (PubChem CID 156708767) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid
PubChem CID156708767
Molecular FormulaC27H29FN8O4
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)O)nc2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C(C)C)ccc3n2)c1F
InChIInChI=1S/C27H29FN8O4/c1-15(2)16-4-7-23-34-18(12-35(23)11-16)13-36(30)14-21(29)26(37)33-10-20-19(5-6-22(40-3)24(20)28)17-8-31-25(27(38)39)32-9-17/h4-9,11-12,14-15H,10,13,29-30H2,1-3H3,(H,33,37)(H,38,39)/b21-14-
InChIKeyZKXVYNOOLAGUQJ-STZFKDTASA-N
XLogP2.55
TPSA173.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid (CID 156708767) is 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid is COc1ccc(-c2cnc(C(=O)O)nc2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C(C)C)ccc3n2)c1F.
What is the InChIKey of 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid?
The InChIKey is ZKXVYNOOLAGUQJ-STZFKDTASA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-15(2)16-4-7-23-34-18(12-35(23)11-16)13-36(30)14-21(29)26(37)33-10-20-19(5-6-22(40-3)24(20)28)17-8-31-25(27(38)39)32-9-17/h4-9,11-12,14-15H,10,13,29-30H2,1-3H3,(H,33,37)(H,38,39)/b21-14-.
What are the key properties of 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid?
5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid has a molecular weight of 548.58 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[(Z)-2-amino-3-[amino-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methyl]amino]prop-2-enoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 156708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).