bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide

C60H71FN18O9 — CID 158891267

IUPACbis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12
InChIInChI=1S/C20H23FN6O3.2C20H24N6O3/c1-11(2)6-18(28)25-14-10-23-27-17(22-3)9-16(26-20(14)27)24-13-7-12(21)8-15-19(13)30-5-4-29-15;2*1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15/h7-11,22H,4-6H2,1-3H3,(H,24,26)(H,25,28);2*4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJEGOJUNWIWJHOB-UHFFFAOYSA-N
MW1207.34 g/mol
LogP9.95
Rot. Bonds18

About bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide

bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide (PubChem CID 158891267) has the molecular formula C60H71FN18O9 and a molecular weight of 1207.34 g/mol. Its IUPAC name is bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Namebis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide
PubChem CID158891267
Molecular FormulaC60H71FN18O9
Molecular Weight1207.34 g/mol
Exact Mass1206.56
IUPAC Namebis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide
SMILESCNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12
InChIInChI=1S/C20H23FN6O3.2C20H24N6O3/c1-11(2)6-18(28)25-14-10-23-27-17(22-3)9-16(26-20(14)27)24-13-7-12(21)8-15-19(13)30-5-4-29-15;2*1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15/h7-11,22H,4-6H2,1-3H3,(H,24,26)(H,25,28);2*4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJEGOJUNWIWJHOB-UHFFFAOYSA-N
XLogP9.95
TPSA305.43 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.34
LogP ≤ 59.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide?
The IUPAC name of bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide (CID 158891267) is bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide?
The canonical SMILES for bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide is CNc1cc(Nc2cc(F)cc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.
What is the InChIKey of bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide?
The InChIKey is JEGOJUNWIWJHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3.2C20H24N6O3/c1-11(2)6-18(28)25-14-10-23-27-17(22-3)9-16(26-20(14)27)24-13-7-12(21)8-15-19(13)30-5-4-29-15;2*1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15/h7-11,22H,4-6H2,1-3H3,(H,24,26)(H,25,28);2*4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide?
bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide has a molecular weight of 1207.34 g/mol, XLogP of 9.95, 18 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide);N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 158891267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).