1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

C21H23FN6O3 — CID 146570470

IUPAC1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn([C@H]3C[C@@H]3F)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C21H23FN6O3/c1-23-19-9-18(25-14-3-2-6-27(21(14)31)15-8-13(15)22)26-20-12(10-24-28(19)20)17(30)7-11-4-5-16(11)29/h2-3,6,9-11,13,15-16,23,29H,4-5,7-8H2,1H3,(H,25,26)/t11-,13-,15-,16-/m0/s1
InChIKeyAJDMPGNWUZITOS-MZGVZZPPSA-N
MW426.45 g/mol
LogP2.30
Rot. Bonds7

About 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (PubChem CID 146570470) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
PubChem CID146570470
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn([C@H]3C[C@@H]3F)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C21H23FN6O3/c1-23-19-9-18(25-14-3-2-6-27(21(14)31)15-8-13(15)22)26-20-12(10-24-28(19)20)17(30)7-11-4-5-16(11)29/h2-3,6,9-11,13,15-16,23,29H,4-5,7-8H2,1H3,(H,25,26)/t11-,13-,15-,16-/m0/s1
InChIKeyAJDMPGNWUZITOS-MZGVZZPPSA-N
XLogP2.30
TPSA113.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (CID 146570470) is 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is CNc1cc(Nc2cccn([C@H]3C[C@@H]3F)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@H]3O)cnn12.
What is the InChIKey of 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The InChIKey is AJDMPGNWUZITOS-MZGVZZPPSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-23-19-9-18(25-14-3-2-6-27(21(14)31)15-8-13(15)22)26-20-12(10-24-28(19)20)17(30)7-11-4-5-16(11)29/h2-3,6,9-11,13,15-16,23,29H,4-5,7-8H2,1H3,(H,25,26)/t11-,13-,15-,16-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one has a molecular weight of 426.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is sourced from PubChem (CID 146570470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).