1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid

C25H29F2N7O7 — CID 174161261

IUPAC1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)N[C@@H]3C[C@@H]3F)cnn12.O=C(O)CCCCC(=O)O
InChIInChI=1S/C19H19F2N7O3.C6H10O4/c1-22-16-7-15(24-12-4-9(20)5-14-17(12)31-3-2-30-14)27-18-13(8-23-28(16)18)26-19(29)25-11-6-10(11)21;7-5(8)3-1-2-4-6(9)10/h4-5,7-8,10-11,22H,2-3,6H2,1H3,(H,24,27)(H2,25,26,29);1-4H2,(H,7,8)(H,9,10)/t10-,11+;/m0./s1
InChIKeyFZVJQKKRQOIANS-VZXYPILPSA-N
MW577.55 g/mol
LogP3.37
Rot. Bonds10

About 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid

1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid (PubChem CID 174161261) has the molecular formula C25H29F2N7O7 and a molecular weight of 577.55 g/mol. Its IUPAC name is 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid.

Molecular Properties

Compound Name1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid
PubChem CID174161261
Molecular FormulaC25H29F2N7O7
Molecular Weight577.55 g/mol
Exact Mass577.21
IUPAC Name1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)N[C@@H]3C[C@@H]3F)cnn12.O=C(O)CCCCC(=O)O
InChIInChI=1S/C19H19F2N7O3.C6H10O4/c1-22-16-7-15(24-12-4-9(20)5-14-17(12)31-3-2-30-14)27-18-13(8-23-28(16)18)26-19(29)25-11-6-10(11)21;7-5(8)3-1-2-4-6(9)10/h4-5,7-8,10-11,22H,2-3,6H2,1H3,(H,24,27)(H2,25,26,29);1-4H2,(H,7,8)(H,9,10)/t10-,11+;/m0./s1
InChIKeyFZVJQKKRQOIANS-VZXYPILPSA-N
XLogP3.37
TPSA188.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid?
The IUPAC name of 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid (CID 174161261) is 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid.
What is the SMILES notation for 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid?
The canonical SMILES for 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid is CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)N[C@@H]3C[C@@H]3F)cnn12.O=C(O)CCCCC(=O)O.
What is the InChIKey of 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid?
The InChIKey is FZVJQKKRQOIANS-VZXYPILPSA-N. The full InChI is InChI=1S/C19H19F2N7O3.C6H10O4/c1-22-16-7-15(24-12-4-9(20)5-14-17(12)31-3-2-30-14)27-18-13(8-23-28(16)18)26-19(29)25-11-6-10(11)21;7-5(8)3-1-2-4-6(9)10/h4-5,7-8,10-11,22H,2-3,6H2,1H3,(H,24,27)(H2,25,26,29);1-4H2,(H,7,8)(H,9,10)/t10-,11+;/m0./s1.
What are the key properties of 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid?
1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid has a molecular weight of 577.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea;hexanedioic acid is sourced from PubChem (CID 174161261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).