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

C25H28N8O2 — CID 118273263

IUPAC(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NCc3ccccc3)OCC2C)n1
InChIInChI=1S/C25H28N8O2/c1-15-14-35-21(24(34)28-12-16-6-4-3-5-7-16)13-33(15)22-11-19(29-25(27-2)30-22)17-8-9-18-20(10-17)31-32-23(18)26/h3-11,15,21H,12-14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15?,21-/m0/s1
InChIKeyIVAPZBYEVTYYFP-FXMQYSIJSA-N
MW472.55 g/mol
LogP2.55
Rot. Bonds6

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

(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide (PubChem CID 118273263) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
PubChem CID118273263
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NCc3ccccc3)OCC2C)n1
InChIInChI=1S/C25H28N8O2/c1-15-14-35-21(24(34)28-12-16-6-4-3-5-7-16)13-33(15)22-11-19(29-25(27-2)30-22)17-8-9-18-20(10-17)31-32-23(18)26/h3-11,15,21H,12-14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15?,21-/m0/s1
InChIKeyIVAPZBYEVTYYFP-FXMQYSIJSA-N
XLogP2.55
TPSA134.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
CID 90848853
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 58504603
(3S,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 58504399
N-[[4-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide
CID 76806884
[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid
CID 66991189
1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
CID 90789888
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
CID 46215129
6-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-N-methyl-1H-indazol-3-amine
CID 70886740
6-(3-amino-1H-indazol-6-yl)-4-N-benzylpyrimidine-2,4-diamine
CID 46215810
6-[2-(methylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
CID 58504699

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide?
The IUPAC name of (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide (CID 118273263) is (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide is CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NCc3ccccc3)OCC2C)n1.
What is the InChIKey of (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide?
The InChIKey is IVAPZBYEVTYYFP-FXMQYSIJSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-15-14-35-21(24(34)28-12-16-6-4-3-5-7-16)13-33(15)22-11-19(29-25(27-2)30-22)17-8-9-18-20(10-17)31-32-23(18)26/h3-11,15,21H,12-14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15?,21-/m0/s1.
What are the key properties of (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide?
(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide is sourced from PubChem (CID 118273263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).