2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H27FN8O — CID 146907715

IUPAC2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[H]/N=C(\N)C1CCN(C(/C(C)=C\C)=C(/C=C)NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C21H27FN8O/c1-4-12(3)17(29-8-6-13(7-9-29)18(23)24)15(5-2)27-21(31)16-19(25)28-30-11-14(22)10-26-20(16)30/h4-5,10-11,13H,2,6-9H2,1,3H3,(H3,23,24)(H2,25,28)(H,27,31)/b12-4-,17-15-
InChIKeyAARMLXQKUYNKBK-UMUJGVMDSA-N
MW426.50 g/mol
LogP2.19
Rot. Bonds6

About 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146907715) has the molecular formula C21H27FN8O and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146907715
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[H]/N=C(\N)C1CCN(C(/C(C)=C\C)=C(/C=C)NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C21H27FN8O/c1-4-12(3)17(29-8-6-13(7-9-29)18(23)24)15(5-2)27-21(31)16-19(25)28-30-11-14(22)10-26-20(16)30/h4-5,10-11,13H,2,6-9H2,1,3H3,(H3,23,24)(H2,25,28)(H,27,31)/b12-4-,17-15-
InChIKeyAARMLXQKUYNKBK-UMUJGVMDSA-N
XLogP2.19
TPSA138.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-6-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199548
2-amino-6-fluoro-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199894
2-amino-6-fluoro-N-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146580543
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199563
2-amino-6-fluoro-N-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridazin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 85472291
2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199659
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199371
2-amino-6-fluoro-N-[3-[4-(piperazine-1-carbonyl)piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90448292
2-amino-N-[1-ethyl-5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146580555
2-amino-N-[4-[4-[(5R)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129132881
2-amino-6-fluoro-N-[5-fluoro-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199878
2-amino-6-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)pyridazin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 85472427

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146907715) is 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is [H]/N=C(\N)C1CCN(C(/C(C)=C\C)=C(/C=C)NC(=O)c2c(N)nn3cc(F)cnc23)CC1.
What is the InChIKey of 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AARMLXQKUYNKBK-UMUJGVMDSA-N. The full InChI is InChI=1S/C21H27FN8O/c1-4-12(3)17(29-8-6-13(7-9-29)18(23)24)15(5-2)27-21(31)16-19(25)28-30-11-14(22)10-26-20(16)30/h4-5,10-11,13H,2,6-9H2,1,3H3,(H3,23,24)(H2,25,28)(H,27,31)/b12-4-,17-15-.
What are the key properties of 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3Z,5Z)-4-(4-carbamimidoylpiperidin-1-yl)-5-methylhepta-1,3,5-trien-3-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).