N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H28FN7O2 — CID 146383324

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C(NC(/C=C\C)=N/c1cc(NC)n2ncc(C(=O)N[C@H]3C[C@H]3F)c2n1)[C@H]1CCCOC1
InChIInChI=1S/C22H28FN7O2/c1-4-6-18(26-13(2)14-7-5-8-32-12-14)28-19-10-20(24-3)30-21(29-19)15(11-25-30)22(31)27-17-9-16(17)23/h4,6,10-11,14,16-17,24H,2,5,7-9,12H2,1,3H3,(H,27,31)(H,26,28,29)/b6-4-/t14-,16+,17-/m0/s1
InChIKeyPKCOHYBULKFFRQ-BKYYMRLRSA-N
MW441.51 g/mol
LogP2.75
Rot. Bonds7

About N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146383324) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146383324
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C(NC(/C=C\C)=N/c1cc(NC)n2ncc(C(=O)N[C@H]3C[C@H]3F)c2n1)[C@H]1CCCOC1
InChIInChI=1S/C22H28FN7O2/c1-4-6-18(26-13(2)14-7-5-8-32-12-14)28-19-10-20(24-3)30-21(29-19)15(11-25-30)22(31)27-17-9-16(17)23/h4,6,10-11,14,16-17,24H,2,5,7-9,12H2,1,3H3,(H,27,31)(H,26,28,29)/b6-4-/t14-,16+,17-/m0/s1
InChIKeyPKCOHYBULKFFRQ-BKYYMRLRSA-N
XLogP2.75
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146383324) is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C(NC(/C=C\C)=N/c1cc(NC)n2ncc(C(=O)N[C@H]3C[C@H]3F)c2n1)[C@H]1CCCOC1.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PKCOHYBULKFFRQ-BKYYMRLRSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-4-6-18(26-13(2)14-7-5-8-32-12-14)28-19-10-20(24-3)30-21(29-19)15(11-25-30)22(31)27-17-9-16(17)23/h4,6,10-11,14,16-17,24H,2,5,7-9,12H2,1,3H3,(H,27,31)(H,26,28,29)/b6-4-/t14-,16+,17-/m0/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146383324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).