N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21FN8O2 — CID 137457553

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(C)n3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C22H21FN8O2/c1-12-5-3-7-18(26-12)30-8-4-6-15(22(30)33)27-17-10-19(24-2)31-20(29-17)13(11-25-31)21(32)28-16-9-14(16)23/h3-8,10-11,14,16,24H,9H2,1-2H3,(H,27,29)(H,28,32)/t14-,16+/m1/s1
InChIKeyMXOJYHJMQBKKNF-ZBFHGGJFSA-N
MW448.46 g/mol
LogP2.21
Rot. Bonds6

About N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137457553) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137457553
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(C)n3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C22H21FN8O2/c1-12-5-3-7-18(26-12)30-8-4-6-15(22(30)33)27-17-10-19(24-2)31-20(29-17)13(11-25-31)21(32)28-16-9-14(16)23/h3-8,10-11,14,16,24H,9H2,1-2H3,(H,27,29)(H,28,32)/t14-,16+/m1/s1
InChIKeyMXOJYHJMQBKKNF-ZBFHGGJFSA-N
XLogP2.21
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137457553) is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn(-c3cccc(C)n3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MXOJYHJMQBKKNF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-12-5-3-7-18(26-12)30-8-4-6-15(22(30)33)27-17-10-19(24-2)31-20(29-17)13(11-25-31)21(32)28-16-9-14(16)23/h3-8,10-11,14,16,24H,9H2,1-2H3,(H,27,29)(H,28,32)/t14-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137457553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).