imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane

C19H24N6O2S — CID 169061181

About imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane

imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane (PubChem CID 169061181) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane
• PubChem CID: 169061181
• Molecular Formula: C19H24N6O2S
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.17
• IUPAC Name: imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane
• SMILES: [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc3c(-c4ccc[nH]4)cnn23)CC1
• InChI: InChI=1S/C19H24N6O2S/c1-13-12-27-9-8-24(13)17-10-16(19(5-6-19)28(2,20)26)25-18(23-17)14(11-22-25)15-4-3-7-21-15/h3-4,7,10-11,13,20-21H,5-6,8-9,12H2,1-2H3/t13-,28-/m1/s1
• InChIKey: AQZPVRYTMPSNFK-DBDZUICISA-N
• XLogP: 2.62
• TPSA: 99.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane?

The IUPAC name of imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane (CID 169061181) is imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane.

What is the SMILES notation for imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane?

The canonical SMILES for imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane is [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc3c(-c4ccc[nH]4)cnn23)CC1.

What is the InChIKey of imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane?

The InChIKey is AQZPVRYTMPSNFK-DBDZUICISA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13-12-27-9-8-24(13)17-10-16(19(5-6-19)28(2,20)26)25-18(23-17)14(11-22-25)15-4-3-7-21-15/h3-4,7,10-11,13,20-21H,5-6,8-9,12H2,1-2H3/t13-,28-/m1/s1.

What are the key properties of imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane?

imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane has a molecular weight of 400.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane is sourced from PubChem (CID 169061181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).