(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide

C23H30N8O2 — CID 52918200

IUPAC(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide
SMILESC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C23H30N8O2/c1-13-12-33-19(22(32)26-15-5-3-2-4-6-15)11-31(13)20-10-17(27-23(25)28-20)14-7-8-16-18(9-14)29-30-21(16)24/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,26,32)(H3,24,29,30)(H2,25,27,28)/t13-,19+/m1/s1
InChIKeyQREOBTRZRRUKLL-YJYMSZOUSA-N
MW450.55 g/mol
LogP2.23
Rot. Bonds4

About (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide

(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide (PubChem CID 52918200) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide
PubChem CID52918200
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide
SMILESC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C23H30N8O2/c1-13-12-33-19(22(32)26-15-5-3-2-4-6-15)11-31(13)20-10-17(27-23(25)28-20)14-7-8-16-18(9-14)29-30-21(16)24/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,26,32)(H3,24,29,30)(H2,25,27,28)/t13-,19+/m1/s1
InChIKeyQREOBTRZRRUKLL-YJYMSZOUSA-N
XLogP2.23
TPSA148.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide?
The IUPAC name of (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide (CID 52918200) is (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide?
The canonical SMILES for (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide is C[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1.
What is the InChIKey of (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide?
The InChIKey is QREOBTRZRRUKLL-YJYMSZOUSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-13-12-33-19(22(32)26-15-5-3-2-4-6-15)11-31(13)20-10-17(27-23(25)28-20)14-7-8-16-18(9-14)29-30-21(16)24/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,26,32)(H3,24,29,30)(H2,25,27,28)/t13-,19+/m1/s1.
What are the key properties of (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide?
(2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclohexyl-5-methylmorpholine-2-carboxamide is sourced from PubChem (CID 52918200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).