N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide

C21H22N6O2 — CID 161191676

IUPACN-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide
SMILESCNc1cc(Nc2cccc3occc23)nc2c(NC(=O)C[C@@H]3C[C@@H]3C)cnn12
InChIInChI=1S/C21H22N6O2/c1-12-8-13(12)9-20(28)25-16-11-23-27-19(22-2)10-18(26-21(16)27)24-15-4-3-5-17-14(15)6-7-29-17/h3-7,10-13,22H,8-9H2,1-2H3,(H,24,26)(H,25,28)/t12-,13-/m0/s1
InChIKeyYLFGJERLGPJVEY-STQMWFEESA-N
MW390.45 g/mol
LogP4.25
Rot. Bonds6

About N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide

N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide (PubChem CID 161191676) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide
PubChem CID161191676
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide
SMILESCNc1cc(Nc2cccc3occc23)nc2c(NC(=O)C[C@@H]3C[C@@H]3C)cnn12
InChIInChI=1S/C21H22N6O2/c1-12-8-13(12)9-20(28)25-16-11-23-27-19(22-2)10-18(26-21(16)27)24-15-4-3-5-17-14(15)6-7-29-17/h3-7,10-13,22H,8-9H2,1-2H3,(H,24,26)(H,25,28)/t12-,13-/m0/s1
InChIKeyYLFGJERLGPJVEY-STQMWFEESA-N
XLogP4.25
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide?
The IUPAC name of N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide (CID 161191676) is N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide.
What is the SMILES notation for N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide?
The canonical SMILES for N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide is CNc1cc(Nc2cccc3occc23)nc2c(NC(=O)C[C@@H]3C[C@@H]3C)cnn12.
What is the InChIKey of N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide?
The InChIKey is YLFGJERLGPJVEY-STQMWFEESA-N. The full InChI is InChI=1S/C21H22N6O2/c1-12-8-13(12)9-20(28)25-16-11-23-27-19(22-2)10-18(26-21(16)27)24-15-4-3-5-17-14(15)6-7-29-17/h3-7,10-13,22H,8-9H2,1-2H3,(H,24,26)(H,25,28)/t12-,13-/m0/s1.
What are the key properties of N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide?
N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide has a molecular weight of 390.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzofuran-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1S,2S)-2-methylcyclopropyl]acetamide is sourced from PubChem (CID 161191676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).