6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine

C19H25N7OS — CID 58504676

IUPAC6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
SMILESCC[C@@H]1COCCN1c1cc(-c2cc(SC)c3c(N)n[nH]c3c2)nc(NC)n1
InChIInChI=1S/C19H25N7OS/c1-4-12-10-27-6-5-26(12)16-9-13(22-19(21-2)23-16)11-7-14-17(15(8-11)28-3)18(20)25-24-14/h7-9,12H,4-6,10H2,1-3H3,(H3,20,24,25)(H,21,22,23)/t12-/m1/s1
InChIKeyQHSXCARDSXBGQR-GFCCVEGCSA-N
MW399.52 g/mol
LogP2.98
Rot. Bonds5

About 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine

6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine (PubChem CID 58504676) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine.

Molecular Properties

Compound Name6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
PubChem CID58504676
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
SMILESCC[C@@H]1COCCN1c1cc(-c2cc(SC)c3c(N)n[nH]c3c2)nc(NC)n1
InChIInChI=1S/C19H25N7OS/c1-4-12-10-27-6-5-26(12)16-9-13(22-19(21-2)23-16)11-7-14-17(15(8-11)28-3)18(20)25-24-14/h7-9,12H,4-6,10H2,1-3H3,(H3,20,24,25)(H,21,22,23)/t12-/m1/s1
InChIKeyQHSXCARDSXBGQR-GFCCVEGCSA-N
XLogP2.98
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine?
The IUPAC name of 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine (CID 58504676) is 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine.
What is the SMILES notation for 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine?
The canonical SMILES for 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine is CC[C@@H]1COCCN1c1cc(-c2cc(SC)c3c(N)n[nH]c3c2)nc(NC)n1.
What is the InChIKey of 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine?
The InChIKey is QHSXCARDSXBGQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-4-12-10-27-6-5-26(12)16-9-13(22-19(21-2)23-16)11-7-14-17(15(8-11)28-3)18(20)25-24-14/h7-9,12H,4-6,10H2,1-3H3,(H3,20,24,25)(H,21,22,23)/t12-/m1/s1.
What are the key properties of 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine?
6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine has a molecular weight of 399.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine is sourced from PubChem (CID 58504676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).