5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

C21H29N9O3S — CID 53354044

IUPAC5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(NCc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIInChI=1S/C21H29N9O3S/c1-34(31,32)29-4-2-16(3-5-29)23-13-17-10-19-20(28-6-8-33-9-7-28)26-18(14-30(19)27-17)15-11-24-21(22)25-12-15/h10-12,14,16,23H,2-9,13H2,1H3,(H2,22,24,25)
InChIKeyJTTRNKXQSQSIHJ-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.12
Rot. Bonds6

About 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 53354044) has the molecular formula C21H29N9O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID53354044
Molecular FormulaC21H29N9O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC Name5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(NCc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIInChI=1S/C21H29N9O3S/c1-34(31,32)29-4-2-16(3-5-29)23-13-17-10-19-20(28-6-8-33-9-7-28)26-18(14-30(19)27-17)15-11-24-21(22)25-12-15/h10-12,14,16,23H,2-9,13H2,1H3,(H2,22,24,25)
InChIKeyJTTRNKXQSQSIHJ-UHFFFAOYSA-N
XLogP0.12
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (CID 53354044) is 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCC(NCc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1.
What is the InChIKey of 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is JTTRNKXQSQSIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3S/c1-34(31,32)29-4-2-16(3-5-29)23-13-17-10-19-20(28-6-8-33-9-7-28)26-18(14-30(19)27-17)15-11-24-21(22)25-12-15/h10-12,14,16,23H,2-9,13H2,1H3,(H2,22,24,25).
What are the key properties of 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 487.59 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 53354044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).